3-fluoro-N-methyl-N-(3-methylbutan-2-yl)-5-(propylaminomethyl)aniline

C16H27FN2 — CID 106532265

IUPAC3-fluoro-N-methyl-N-(3-methylbutan-2-yl)-5-(propylaminomethyl)aniline
SMILESCCCNCc1cc(F)cc(N(C)C(C)C(C)C)c1
InChIInChI=1S/C16H27FN2/c1-6-7-18-11-14-8-15(17)10-16(9-14)19(5)13(4)12(2)3/h8-10,12-13,18H,6-7,11H2,1-5H3
InChIKeyIVYXXCMKPFVLJR-UHFFFAOYSA-N
MW266.40 g/mol
LogP3.81
Rot. Bonds7

About 3-fluoro-N-methyl-N-(3-methylbutan-2-yl)-5-(propylaminomethyl)aniline

3-fluoro-N-methyl-N-(3-methylbutan-2-yl)-5-(propylaminomethyl)aniline (PubChem CID 106532265) has the molecular formula C16H27FN2 and a molecular weight of 266.40 g/mol. Its IUPAC name is 3-fluoro-N-methyl-N-(3-methylbutan-2-yl)-5-(propylaminomethyl)aniline.

Molecular Properties

Compound Name3-fluoro-N-methyl-N-(3-methylbutan-2-yl)-5-(propylaminomethyl)aniline
PubChem CID106532265
Molecular FormulaC16H27FN2
Molecular Weight266.40 g/mol
Exact Mass266.22
IUPAC Name3-fluoro-N-methyl-N-(3-methylbutan-2-yl)-5-(propylaminomethyl)aniline
SMILESCCCNCc1cc(F)cc(N(C)C(C)C(C)C)c1
InChIInChI=1S/C16H27FN2/c1-6-7-18-11-14-8-15(17)10-16(9-14)19(5)13(4)12(2)3/h8-10,12-13,18H,6-7,11H2,1-5H3
InChIKeyIVYXXCMKPFVLJR-UHFFFAOYSA-N
XLogP3.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-(3-methylbutan-2-yl)-4-(propylaminomethyl)aniline
CID 43570390
3-[(cyclopropylamino)methyl]-5-fluoro-N-methyl-N-(3-methylbutan-2-yl)aniline
CID 106532266
3-(ethylaminomethyl)-5-fluoro-N-methyl-N-(4-methylpentan-2-yl)aniline
CID 106532725
3-fluoro-N-methyl-N-(2-methylphenyl)-5-(propylaminomethyl)aniline
CID 106532630
N,2-dimethyl-N-(3-methylbutan-2-yl)-4-(propylaminomethyl)aniline
CID 55040116
N-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine
CID 43248382
N-(cyclobutylmethyl)-N-ethyl-3-fluoro-5-(propylaminomethyl)aniline
CID 107402459
N,3-dimethyl-N-[[4-(propylaminomethyl)phenyl]methyl]butan-2-amine
CID 62434485
N-[(3,5-difluorophenyl)methyl]-3-methylbutan-1-amine
CID 21355559
3-(ethylaminomethyl)-5-fluoro-N-pentyl-N-propan-2-ylaniline
CID 106532666
3-(aminomethyl)-5-fluoro-N-methyl-N-pentan-2-ylaniline
CID 102813482
3-(ethylaminomethyl)-5-fluoro-N-methyl-N-(2-propan-2-yloxyethyl)aniline
CID 106532961

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-N-(3-methylbutan-2-yl)-5-(propylaminomethyl)aniline?
The IUPAC name of 3-fluoro-N-methyl-N-(3-methylbutan-2-yl)-5-(propylaminomethyl)aniline (CID 106532265) is 3-fluoro-N-methyl-N-(3-methylbutan-2-yl)-5-(propylaminomethyl)aniline.
What is the SMILES notation for 3-fluoro-N-methyl-N-(3-methylbutan-2-yl)-5-(propylaminomethyl)aniline?
The canonical SMILES for 3-fluoro-N-methyl-N-(3-methylbutan-2-yl)-5-(propylaminomethyl)aniline is CCCNCc1cc(F)cc(N(C)C(C)C(C)C)c1.
What is the InChIKey of 3-fluoro-N-methyl-N-(3-methylbutan-2-yl)-5-(propylaminomethyl)aniline?
The InChIKey is IVYXXCMKPFVLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN2/c1-6-7-18-11-14-8-15(17)10-16(9-14)19(5)13(4)12(2)3/h8-10,12-13,18H,6-7,11H2,1-5H3.
What are the key properties of 3-fluoro-N-methyl-N-(3-methylbutan-2-yl)-5-(propylaminomethyl)aniline?
3-fluoro-N-methyl-N-(3-methylbutan-2-yl)-5-(propylaminomethyl)aniline has a molecular weight of 266.40 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-N-(3-methylbutan-2-yl)-5-(propylaminomethyl)aniline is sourced from PubChem (CID 106532265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).