4-[(3S,5R)-3,5-dimethylcyclohexyl]aniline

C14H21N — CID 125449153

IUPAC4-[(3S,5R)-3,5-dimethylcyclohexyl]aniline
SMILESC[C@@H]1CC(c2ccc(N)cc2)C[C@H](C)C1
InChIInChI=1S/C14H21N/c1-10-7-11(2)9-13(8-10)12-3-5-14(15)6-4-12/h3-6,10-11,13H,7-9,15H2,1-2H3/t10-,11+,13?
InChIKeyAEGHCXBLOAHWIS-QYJAPNMZSA-N
MW203.33 g/mol
LogP3.81
Rot. Bonds1

About 4-[(3S,5R)-3,5-dimethylcyclohexyl]aniline

4-[(3S,5R)-3,5-dimethylcyclohexyl]aniline (PubChem CID 125449153) has the molecular formula C14H21N and a molecular weight of 203.33 g/mol. Its IUPAC name is 4-[(3S,5R)-3,5-dimethylcyclohexyl]aniline.

Molecular Properties

Compound Name4-[(3S,5R)-3,5-dimethylcyclohexyl]aniline
PubChem CID125449153
Molecular FormulaC14H21N
Molecular Weight203.33 g/mol
Exact Mass203.17
IUPAC Name4-[(3S,5R)-3,5-dimethylcyclohexyl]aniline
SMILESC[C@@H]1CC(c2ccc(N)cc2)C[C@H](C)C1
InChIInChI=1S/C14H21N/c1-10-7-11(2)9-13(8-10)12-3-5-14(15)6-4-12/h3-6,10-11,13H,7-9,15H2,1-2H3/t10-,11+,13?
InChIKeyAEGHCXBLOAHWIS-QYJAPNMZSA-N
XLogP3.81
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]aniline
CID 59230054
4-N-(3,5-dimethylcyclohexyl)benzene-1,4-diamine
CID 64732658
4-[3-[4-(4-methylcyclohexyl)phenyl]propyl]aniline
CID 67733492
4-(3,5-dimethylcyclohexyl)sulfinylaniline
CID 64730339
4-(4-tert-butylcyclohexyl)aniline
CID 141087341
4-[3-(dimethylamino)cyclohexyl]aniline
CID 142146048
tert-butyl (2R,6R)-4-(4-aminophenyl)-2,6-dimethylpiperidine-1-carboxylate
CID 129384832
4-(1-tert-butylazetidin-3-yl)aniline
CID 90012865
4-(5,8-dioxaspiro[3.4]octan-2-yl)aniline
CID 170008910
4-(1,1-dioxothietan-3-yl)aniline
CID 156825235
2-(4-aminophenyl)cyclopropan-1-ol
CID 115011767
N,3-dimethyl-5-phenylcyclohexan-1-amine
CID 115707725

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5R)-3,5-dimethylcyclohexyl]aniline?
The IUPAC name of 4-[(3S,5R)-3,5-dimethylcyclohexyl]aniline (CID 125449153) is 4-[(3S,5R)-3,5-dimethylcyclohexyl]aniline.
What is the SMILES notation for 4-[(3S,5R)-3,5-dimethylcyclohexyl]aniline?
The canonical SMILES for 4-[(3S,5R)-3,5-dimethylcyclohexyl]aniline is C[C@@H]1CC(c2ccc(N)cc2)C[C@H](C)C1.
What is the InChIKey of 4-[(3S,5R)-3,5-dimethylcyclohexyl]aniline?
The InChIKey is AEGHCXBLOAHWIS-QYJAPNMZSA-N. The full InChI is InChI=1S/C14H21N/c1-10-7-11(2)9-13(8-10)12-3-5-14(15)6-4-12/h3-6,10-11,13H,7-9,15H2,1-2H3/t10-,11+,13?.
What are the key properties of 4-[(3S,5R)-3,5-dimethylcyclohexyl]aniline?
4-[(3S,5R)-3,5-dimethylcyclohexyl]aniline has a molecular weight of 203.33 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5R)-3,5-dimethylcyclohexyl]aniline is sourced from PubChem (CID 125449153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).