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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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).