N-cyclopentyl-N-ethyl-2,6-difluoro-4-[(propan-2-ylamino)methyl]aniline

C17H26F2N2 — CID 63551153

IUPACN-cyclopentyl-N-ethyl-2,6-difluoro-4-[(propan-2-ylamino)methyl]aniline
SMILESCCN(c1c(F)cc(CNC(C)C)cc1F)C1CCCC1
InChIInChI=1S/C17H26F2N2/c1-4-21(14-7-5-6-8-14)17-15(18)9-13(10-16(17)19)11-20-12(2)3/h9-10,12,14,20H,4-8,11H2,1-3H3
InChIKeyLFJYKTQMCZLPBN-UHFFFAOYSA-N
MW296.40 g/mol
LogP4.23
Rot. Bonds6

About N-cyclopentyl-N-ethyl-2,6-difluoro-4-[(propan-2-ylamino)methyl]aniline

N-cyclopentyl-N-ethyl-2,6-difluoro-4-[(propan-2-ylamino)methyl]aniline (PubChem CID 63551153) has the molecular formula C17H26F2N2 and a molecular weight of 296.40 g/mol. Its IUPAC name is N-cyclopentyl-N-ethyl-2,6-difluoro-4-[(propan-2-ylamino)methyl]aniline.

Molecular Properties

Compound NameN-cyclopentyl-N-ethyl-2,6-difluoro-4-[(propan-2-ylamino)methyl]aniline
PubChem CID63551153
Molecular FormulaC17H26F2N2
Molecular Weight296.40 g/mol
Exact Mass296.21
IUPAC NameN-cyclopentyl-N-ethyl-2,6-difluoro-4-[(propan-2-ylamino)methyl]aniline
SMILESCCN(c1c(F)cc(CNC(C)C)cc1F)C1CCCC1
InChIInChI=1S/C17H26F2N2/c1-4-21(14-7-5-6-8-14)17-15(18)9-13(10-16(17)19)11-20-12(2)3/h9-10,12,14,20H,4-8,11H2,1-3H3
InChIKeyLFJYKTQMCZLPBN-UHFFFAOYSA-N
XLogP4.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-N-ethyl-2,6-difluoro-4-[(propan-2-ylamino)methyl]aniline
CID 63051956
N-(cyclobutylmethyl)-N-ethyl-2,6-difluoro-4-[(propan-2-ylamino)methyl]aniline
CID 107399963
[4-[cyclohexyl(ethyl)amino]-3,5-difluorophenyl]methanol
CID 63078093
4-(chloromethyl)-N-cyclohexyl-N-ethyl-2,6-difluoroaniline
CID 63540811
N-cyclopropyl-4-[(cyclopropylamino)methyl]-N-ethyl-2,6-difluoroaniline
CID 63051957
N-cyclopropyl-N-ethyl-2,6-difluoro-4-(propylaminomethyl)aniline
CID 55146589
N-(1-cyclopropylethyl)-2,6-difluoro-N-methyl-4-[(propan-2-ylamino)methyl]aniline
CID 63052624
N-cyclopentyl-N-ethyl-2-methyl-4-[(propan-2-ylamino)methyl]aniline
CID 63553009
N-cyclopentyl-2-fluoro-N-methyl-4-[(propan-2-ylamino)methyl]aniline
CID 43281747
2-[N-cyclopentyl-2,6-difluoro-4-(methylaminomethyl)anilino]ethanol
CID 63076112
N-cyclopropyl-N-(cyclopropylmethyl)-2-fluoro-4-[(propan-2-ylamino)methyl]aniline
CID 64520411
N-cyclopentyl-4-[(cyclopropylamino)methyl]-2,6-difluoro-N-methylaniline
CID 63052431

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-N-ethyl-2,6-difluoro-4-[(propan-2-ylamino)methyl]aniline?
The IUPAC name of N-cyclopentyl-N-ethyl-2,6-difluoro-4-[(propan-2-ylamino)methyl]aniline (CID 63551153) is N-cyclopentyl-N-ethyl-2,6-difluoro-4-[(propan-2-ylamino)methyl]aniline.
What is the SMILES notation for N-cyclopentyl-N-ethyl-2,6-difluoro-4-[(propan-2-ylamino)methyl]aniline?
The canonical SMILES for N-cyclopentyl-N-ethyl-2,6-difluoro-4-[(propan-2-ylamino)methyl]aniline is CCN(c1c(F)cc(CNC(C)C)cc1F)C1CCCC1.
What is the InChIKey of N-cyclopentyl-N-ethyl-2,6-difluoro-4-[(propan-2-ylamino)methyl]aniline?
The InChIKey is LFJYKTQMCZLPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N2/c1-4-21(14-7-5-6-8-14)17-15(18)9-13(10-16(17)19)11-20-12(2)3/h9-10,12,14,20H,4-8,11H2,1-3H3.
What are the key properties of N-cyclopentyl-N-ethyl-2,6-difluoro-4-[(propan-2-ylamino)methyl]aniline?
N-cyclopentyl-N-ethyl-2,6-difluoro-4-[(propan-2-ylamino)methyl]aniline has a molecular weight of 296.40 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-N-ethyl-2,6-difluoro-4-[(propan-2-ylamino)methyl]aniline is sourced from PubChem (CID 63551153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).