N-[(2S,3S)-3-cyclohexylpentan-2-yl]aniline

C17H27N — CID 166439055

IUPACN-[(2S,3S)-3-cyclohexylpentan-2-yl]aniline
SMILESCC[C@@H](C1CCCCC1)[C@H](C)Nc1ccccc1
InChIInChI=1S/C17H27N/c1-3-17(15-10-6-4-7-11-15)14(2)18-16-12-8-5-9-13-16/h5,8-9,12-15,17-18H,3-4,6-7,10-11H2,1-2H3/t14-,17+/m0/s1
InChIKeyGWKKMIVGQXIXIY-WMLDXEAASA-N
MW245.41 g/mol
LogP5.09
Rot. Bonds5

About N-[(2S,3S)-3-cyclohexylpentan-2-yl]aniline

N-[(2S,3S)-3-cyclohexylpentan-2-yl]aniline (PubChem CID 166439055) has the molecular formula C17H27N and a molecular weight of 245.41 g/mol. Its IUPAC name is N-[(2S,3S)-3-cyclohexylpentan-2-yl]aniline.

Molecular Properties

Compound NameN-[(2S,3S)-3-cyclohexylpentan-2-yl]aniline
PubChem CID166439055
Molecular FormulaC17H27N
Molecular Weight245.41 g/mol
Exact Mass245.21
IUPAC NameN-[(2S,3S)-3-cyclohexylpentan-2-yl]aniline
SMILESCC[C@@H](C1CCCCC1)[C@H](C)Nc1ccccc1
InChIInChI=1S/C17H27N/c1-3-17(15-10-6-4-7-11-15)14(2)18-16-12-8-5-9-13-16/h5,8-9,12-15,17-18H,3-4,6-7,10-11H2,1-2H3/t14-,17+/m0/s1
InChIKeyGWKKMIVGQXIXIY-WMLDXEAASA-N
XLogP5.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500245.41
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 58933203
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1-cyclopentyl-N-phenylethane-1,2-diamine
CID 65380108
2-anilino-2-cyclopentylethanol
CID 62071600
N-(1-cyclopropyl-2-methylpropyl)aniline
CID 115729363
N-(1-cyclohexyl-2,2,2-trifluoroethyl)aniline
CID 11076093
N-(3-cyclopentyl-2-methylpropyl)aniline
CID 102494988
(2-cyclobutyl-3-methylpentyl)benzene
CID 54503579
1-cyclohexyl-N-(2-phenylpropyl)propan-1-amine
CID 63477318
2-anilino-2-cyclohexylacetamide
CID 54889288
3-cyclopropylpentan-2-ylcyclopentane
CID 90913708

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-cyclohexylpentan-2-yl]aniline?
The IUPAC name of N-[(2S,3S)-3-cyclohexylpentan-2-yl]aniline (CID 166439055) is N-[(2S,3S)-3-cyclohexylpentan-2-yl]aniline.
What is the SMILES notation for N-[(2S,3S)-3-cyclohexylpentan-2-yl]aniline?
The canonical SMILES for N-[(2S,3S)-3-cyclohexylpentan-2-yl]aniline is CC[C@@H](C1CCCCC1)[C@H](C)Nc1ccccc1.
What is the InChIKey of N-[(2S,3S)-3-cyclohexylpentan-2-yl]aniline?
The InChIKey is GWKKMIVGQXIXIY-WMLDXEAASA-N. The full InChI is InChI=1S/C17H27N/c1-3-17(15-10-6-4-7-11-15)14(2)18-16-12-8-5-9-13-16/h5,8-9,12-15,17-18H,3-4,6-7,10-11H2,1-2H3/t14-,17+/m0/s1.
What are the key properties of N-[(2S,3S)-3-cyclohexylpentan-2-yl]aniline?
N-[(2S,3S)-3-cyclohexylpentan-2-yl]aniline has a molecular weight of 245.41 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-cyclohexylpentan-2-yl]aniline is sourced from PubChem (CID 166439055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).