N-cyclopentyl-4-propan-2-ylaniline;N-(2-fluoro-4-propan-2-ylphenyl)oxan-4-amine;(3S)-3-methyl-4-[(4-propan-2-ylphenyl)methyl]morpholine;N-methyl-N-(4-propan-2-ylphenyl)oxan-4-amine;N-(4-propan-2-ylphenyl)oxan-4-amine;N-(4-propan-2-ylphenyl)oxolan-3-amine

C85H127FN6O5 — CID 159666518

IUPACN-cyclopentyl-4-propan-2-ylaniline;N-(2-fluoro-4-propan-2-ylphenyl)oxan-4-amine;(3S)-3-methyl-4-[(4-propan-2-ylphenyl)methyl]morpholine;N-methyl-N-(4-propan-2-ylphenyl)oxan-4-amine;N-(4-propan-2-ylphenyl)oxan-4-amine;N-(4-propan-2-ylphenyl)oxolan-3-amine
SMILESCC(C)c1ccc(CN2CCOC[C@@H]2C)cc1.CC(C)c1ccc(N(C)C2CCOCC2)cc1.CC(C)c1ccc(NC2CCCC2)cc1.CC(C)c1ccc(NC2CCOC2)cc1.CC(C)c1ccc(NC2CCOCC2)c(F)c1.CC(C)c1ccc(NC2CCOCC2)cc1
InChIInChI=1S/2C15H23NO.C14H20FNO.C14H21NO.C14H21N.C13H19NO/c1-12(2)13-4-6-14(7-5-13)16(3)15-8-10-17-11-9-15;1-12(2)15-6-4-14(5-7-15)10-16-8-9-17-11-13(16)3;1-10(2)11-3-4-14(13(15)9-11)16-12-5-7-17-8-6-12;1-11(2)12-3-5-13(6-4-12)15-14-7-9-16-10-8-14;1-11(2)12-7-9-14(10-8-12)15-13-5-3-4-6-13;1-10(2)11-3-5-12(6-4-11)14-13-7-8-15-9-13/h4-7,12,15H,8-11H2,1-3H3;4-7,12-13H,8-11H2,1-3H3;3-4,9-10,12,16H,5-8H2,1-2H3;3-6,11,14-15H,7-10H2,1-2H3;7-11,13,15H,3-6H2,1-2H3;3-6,10,13-14H,7-9H2,1-2H3/t;13-;;;;/m.0..../s1
InChIKeyMTLYJEHYPSNZDM-MYAIWQSWSA-N
MW1331.99 g/mol
LogP20.57
Rot. Bonds18

About N-cyclopentyl-4-propan-2-ylaniline;N-(2-fluoro-4-propan-2-ylphenyl)oxan-4-amine;(3S)-3-methyl-4-[(4-propan-2-ylphenyl)methyl]morpholine;N-methyl-N-(4-propan-2-ylphenyl)oxan-4-amine;N-(4-propan-2-ylphenyl)oxan-4-amine;N-(4-propan-2-ylphenyl)oxolan-3-amine

N-cyclopentyl-4-propan-2-ylaniline;N-(2-fluoro-4-propan-2-ylphenyl)oxan-4-amine;(3S)-3-methyl-4-[(4-propan-2-ylphenyl)methyl]morpholine;N-methyl-N-(4-propan-2-ylphenyl)oxan-4-amine;N-(4-propan-2-ylphenyl)oxan-4-amine;N-(4-propan-2-ylphenyl)oxolan-3-amine (PubChem CID 159666518) has the molecular formula C85H127FN6O5 and a molecular weight of 1331.99 g/mol. Its IUPAC name is N-cyclopentyl-4-propan-2-ylaniline;N-(2-fluoro-4-propan-2-ylphenyl)oxan-4-amine;(3S)-3-methyl-4-[(4-propan-2-ylphenyl)methyl]morpholine;N-methyl-N-(4-propan-2-ylphenyl)oxan-4-amine;N-(4-propan-2-ylphenyl)oxan-4-amine;N-(4-propan-2-ylphenyl)oxolan-3-amine.

Molecular Properties

Compound NameN-cyclopentyl-4-propan-2-ylaniline;N-(2-fluoro-4-propan-2-ylphenyl)oxan-4-amine;(3S)-3-methyl-4-[(4-propan-2-ylphenyl)methyl]morpholine;N-methyl-N-(4-propan-2-ylphenyl)oxan-4-amine;N-(4-propan-2-ylphenyl)oxan-4-amine;N-(4-propan-2-ylphenyl)oxolan-3-amine
PubChem CID159666518
Molecular FormulaC85H127FN6O5
Molecular Weight1331.99 g/mol
Exact Mass1330.99
IUPAC NameN-cyclopentyl-4-propan-2-ylaniline;N-(2-fluoro-4-propan-2-ylphenyl)oxan-4-amine;(3S)-3-methyl-4-[(4-propan-2-ylphenyl)methyl]morpholine;N-methyl-N-(4-propan-2-ylphenyl)oxan-4-amine;N-(4-propan-2-ylphenyl)oxan-4-amine;N-(4-propan-2-ylphenyl)oxolan-3-amine
SMILESCC(C)c1ccc(CN2CCOC[C@@H]2C)cc1.CC(C)c1ccc(N(C)C2CCOCC2)cc1.CC(C)c1ccc(NC2CCCC2)cc1.CC(C)c1ccc(NC2CCOC2)cc1.CC(C)c1ccc(NC2CCOCC2)c(F)c1.CC(C)c1ccc(NC2CCOCC2)cc1
InChIInChI=1S/2C15H23NO.C14H20FNO.C14H21NO.C14H21N.C13H19NO/c1-12(2)13-4-6-14(7-5-13)16(3)15-8-10-17-11-9-15;1-12(2)15-6-4-14(5-7-15)10-16-8-9-17-11-13(16)3;1-10(2)11-3-4-14(13(15)9-11)16-12-5-7-17-8-6-12;1-11(2)12-3-5-13(6-4-12)15-14-7-9-16-10-8-14;1-11(2)12-7-9-14(10-8-12)15-13-5-3-4-6-13;1-10(2)11-3-5-12(6-4-11)14-13-7-8-15-9-13/h4-7,12,15H,8-11H2,1-3H3;4-7,12-13H,8-11H2,1-3H3;3-4,9-10,12,16H,5-8H2,1-2H3;3-6,11,14-15H,7-10H2,1-2H3;7-11,13,15H,3-6H2,1-2H3;3-6,10,13-14H,7-9H2,1-2H3/t;13-;;;;/m.0..../s1
InChIKeyMTLYJEHYPSNZDM-MYAIWQSWSA-N
XLogP20.57
TPSA100.75 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001331.99
LogP ≤ 520.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-propan-2-ylaniline;N-(2-fluoro-4-propan-2-ylphenyl)oxan-4-amine;(3S)-3-methyl-4-[(4-propan-2-ylphenyl)methyl]morpholine;N-methyl-N-(4-propan-2-ylphenyl)oxan-4-amine;N-(4-propan-2-ylphenyl)oxan-4-amine;N-(4-propan-2-ylphenyl)oxolan-3-amine?
The IUPAC name of N-cyclopentyl-4-propan-2-ylaniline;N-(2-fluoro-4-propan-2-ylphenyl)oxan-4-amine;(3S)-3-methyl-4-[(4-propan-2-ylphenyl)methyl]morpholine;N-methyl-N-(4-propan-2-ylphenyl)oxan-4-amine;N-(4-propan-2-ylphenyl)oxan-4-amine;N-(4-propan-2-ylphenyl)oxolan-3-amine (CID 159666518) is N-cyclopentyl-4-propan-2-ylaniline;N-(2-fluoro-4-propan-2-ylphenyl)oxan-4-amine;(3S)-3-methyl-4-[(4-propan-2-ylphenyl)methyl]morpholine;N-methyl-N-(4-propan-2-ylphenyl)oxan-4-amine;N-(4-propan-2-ylphenyl)oxan-4-amine;N-(4-propan-2-ylphenyl)oxolan-3-amine.
What is the SMILES notation for N-cyclopentyl-4-propan-2-ylaniline;N-(2-fluoro-4-propan-2-ylphenyl)oxan-4-amine;(3S)-3-methyl-4-[(4-propan-2-ylphenyl)methyl]morpholine;N-methyl-N-(4-propan-2-ylphenyl)oxan-4-amine;N-(4-propan-2-ylphenyl)oxan-4-amine;N-(4-propan-2-ylphenyl)oxolan-3-amine?
The canonical SMILES for N-cyclopentyl-4-propan-2-ylaniline;N-(2-fluoro-4-propan-2-ylphenyl)oxan-4-amine;(3S)-3-methyl-4-[(4-propan-2-ylphenyl)methyl]morpholine;N-methyl-N-(4-propan-2-ylphenyl)oxan-4-amine;N-(4-propan-2-ylphenyl)oxan-4-amine;N-(4-propan-2-ylphenyl)oxolan-3-amine is CC(C)c1ccc(CN2CCOC[C@@H]2C)cc1.CC(C)c1ccc(N(C)C2CCOCC2)cc1.CC(C)c1ccc(NC2CCCC2)cc1.CC(C)c1ccc(NC2CCOC2)cc1.CC(C)c1ccc(NC2CCOCC2)c(F)c1.CC(C)c1ccc(NC2CCOCC2)cc1.
What is the InChIKey of N-cyclopentyl-4-propan-2-ylaniline;N-(2-fluoro-4-propan-2-ylphenyl)oxan-4-amine;(3S)-3-methyl-4-[(4-propan-2-ylphenyl)methyl]morpholine;N-methyl-N-(4-propan-2-ylphenyl)oxan-4-amine;N-(4-propan-2-ylphenyl)oxan-4-amine;N-(4-propan-2-ylphenyl)oxolan-3-amine?
The InChIKey is MTLYJEHYPSNZDM-MYAIWQSWSA-N. The full InChI is InChI=1S/2C15H23NO.C14H20FNO.C14H21NO.C14H21N.C13H19NO/c1-12(2)13-4-6-14(7-5-13)16(3)15-8-10-17-11-9-15;1-12(2)15-6-4-14(5-7-15)10-16-8-9-17-11-13(16)3;1-10(2)11-3-4-14(13(15)9-11)16-12-5-7-17-8-6-12;1-11(2)12-3-5-13(6-4-12)15-14-7-9-16-10-8-14;1-11(2)12-7-9-14(10-8-12)15-13-5-3-4-6-13;1-10(2)11-3-5-12(6-4-11)14-13-7-8-15-9-13/h4-7,12,15H,8-11H2,1-3H3;4-7,12-13H,8-11H2,1-3H3;3-4,9-10,12,16H,5-8H2,1-2H3;3-6,11,14-15H,7-10H2,1-2H3;7-11,13,15H,3-6H2,1-2H3;3-6,10,13-14H,7-9H2,1-2H3/t;13-;;;;/m.0..../s1.
What are the key properties of N-cyclopentyl-4-propan-2-ylaniline;N-(2-fluoro-4-propan-2-ylphenyl)oxan-4-amine;(3S)-3-methyl-4-[(4-propan-2-ylphenyl)methyl]morpholine;N-methyl-N-(4-propan-2-ylphenyl)oxan-4-amine;N-(4-propan-2-ylphenyl)oxan-4-amine;N-(4-propan-2-ylphenyl)oxolan-3-amine?
N-cyclopentyl-4-propan-2-ylaniline;N-(2-fluoro-4-propan-2-ylphenyl)oxan-4-amine;(3S)-3-methyl-4-[(4-propan-2-ylphenyl)methyl]morpholine;N-methyl-N-(4-propan-2-ylphenyl)oxan-4-amine;N-(4-propan-2-ylphenyl)oxan-4-amine;N-(4-propan-2-ylphenyl)oxolan-3-amine has a molecular weight of 1331.99 g/mol, XLogP of 20.57, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-propan-2-ylaniline;N-(2-fluoro-4-propan-2-ylphenyl)oxan-4-amine;(3S)-3-methyl-4-[(4-propan-2-ylphenyl)methyl]morpholine;N-methyl-N-(4-propan-2-ylphenyl)oxan-4-amine;N-(4-propan-2-ylphenyl)oxan-4-amine;N-(4-propan-2-ylphenyl)oxolan-3-amine is sourced from PubChem (CID 159666518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).