(1R,2S,6S)-2-chloro-4,6-dimethylcyclohexan-1-amine

C8H16ClN — CID 173103808

IUPAC(1R,2S,6S)-2-chloro-4,6-dimethylcyclohexan-1-amine
SMILESCC1C[C@H](C)[C@@H](N)[C@@H](Cl)C1
InChIInChI=1S/C8H16ClN/c1-5-3-6(2)8(10)7(9)4-5/h5-8H,3-4,10H2,1-2H3/t5?,6-,7-,8+/m0/s1
InChIKeyWSHQFVPZMLVASQ-DDQKOSFYSA-N
MW161.68 g/mol
LogP1.99
Rot. Bonds

About (1R,2S,6S)-2-chloro-4,6-dimethylcyclohexan-1-amine

(1R,2S,6S)-2-chloro-4,6-dimethylcyclohexan-1-amine (PubChem CID 173103808) has the molecular formula C8H16ClN and a molecular weight of 161.68 g/mol. Its IUPAC name is (1R,2S,6S)-2-chloro-4,6-dimethylcyclohexan-1-amine.

Molecular Properties

Compound Name(1R,2S,6S)-2-chloro-4,6-dimethylcyclohexan-1-amine
PubChem CID173103808
Molecular FormulaC8H16ClN
Molecular Weight161.68 g/mol
Exact Mass161.10
IUPAC Name(1R,2S,6S)-2-chloro-4,6-dimethylcyclohexan-1-amine
SMILESCC1C[C@H](C)[C@@H](N)[C@@H](Cl)C1
InChIInChI=1S/C8H16ClN/c1-5-3-6(2)8(10)7(9)4-5/h5-8H,3-4,10H2,1-2H3/t5?,6-,7-,8+/m0/s1
InChIKeyWSHQFVPZMLVASQ-DDQKOSFYSA-N
XLogP1.99
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.68
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S)-2-chloro-4,6-dimethylcyclohexan-1-amine?
The IUPAC name of (1R,2S,6S)-2-chloro-4,6-dimethylcyclohexan-1-amine (CID 173103808) is (1R,2S,6S)-2-chloro-4,6-dimethylcyclohexan-1-amine.
What is the SMILES notation for (1R,2S,6S)-2-chloro-4,6-dimethylcyclohexan-1-amine?
The canonical SMILES for (1R,2S,6S)-2-chloro-4,6-dimethylcyclohexan-1-amine is CC1C[C@H](C)[C@@H](N)[C@@H](Cl)C1.
What is the InChIKey of (1R,2S,6S)-2-chloro-4,6-dimethylcyclohexan-1-amine?
The InChIKey is WSHQFVPZMLVASQ-DDQKOSFYSA-N. The full InChI is InChI=1S/C8H16ClN/c1-5-3-6(2)8(10)7(9)4-5/h5-8H,3-4,10H2,1-2H3/t5?,6-,7-,8+/m0/s1.
What are the key properties of (1R,2S,6S)-2-chloro-4,6-dimethylcyclohexan-1-amine?
(1R,2S,6S)-2-chloro-4,6-dimethylcyclohexan-1-amine has a molecular weight of 161.68 g/mol, XLogP of 1.99, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S)-2-chloro-4,6-dimethylcyclohexan-1-amine is sourced from PubChem (CID 173103808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).