trans-(1R,3S)-3-methyl-1-phenylcyclohexan-1-amine

C13H19N — CID 44282522

IUPACtrans-(1R,3S)-3-methyl-1-phenylcyclohexan-1-amine
SMILESC[C@H]1CCC[C@@](C1)(C2=CC=CC=C2)N
InChIInChI=1S/C13H19N/c1-11-6-5-9-13(14,10-11)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10,14H2,1H3/t11-,13+/m0/s1
InChIKeyPEKJOQVJCNMUBH-WCQYABFASA-N
MW189.30 g/mol
LogP2.80
Rot. Bonds1

About trans-(1R,3S)-3-methyl-1-phenylcyclohexan-1-amine

trans-(1R,3S)-3-methyl-1-phenylcyclohexan-1-amine (PubChem CID 44282522) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is trans-(1R,3S)-3-methyl-1-phenylcyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1R,3S)-3-methyl-1-phenylcyclohexan-1-amine
PubChem CID44282522
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Nametrans-(1R,3S)-3-methyl-1-phenylcyclohexan-1-amine
SMILESC[C@H]1CCC[C@@](C1)(C2=CC=CC=C2)N
InChIInChI=1S/C13H19N/c1-11-6-5-9-13(14,10-11)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10,14H2,1H3/t11-,13+/m0/s1
InChIKeyPEKJOQVJCNMUBH-WCQYABFASA-N
XLogP2.80
TPSA26.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity184

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-methyl-1-phenylcyclohexan-1-amine?
The IUPAC name of trans-(1R,3S)-3-methyl-1-phenylcyclohexan-1-amine (CID 44282522) is trans-(1R,3S)-3-methyl-1-phenylcyclohexan-1-amine.
What is the SMILES notation for trans-(1R,3S)-3-methyl-1-phenylcyclohexan-1-amine?
The canonical SMILES for trans-(1R,3S)-3-methyl-1-phenylcyclohexan-1-amine is C[C@H]1CCC[C@@](C1)(C2=CC=CC=C2)N.
What is the InChIKey of trans-(1R,3S)-3-methyl-1-phenylcyclohexan-1-amine?
The InChIKey is PEKJOQVJCNMUBH-WCQYABFASA-N. The full InChI is InChI=1S/C13H19N/c1-11-6-5-9-13(14,10-11)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10,14H2,1H3/t11-,13+/m0/s1.
What are the key properties of trans-(1R,3S)-3-methyl-1-phenylcyclohexan-1-amine?
trans-(1R,3S)-3-methyl-1-phenylcyclohexan-1-amine has a molecular weight of 189.30 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-methyl-1-phenylcyclohexan-1-amine is sourced from PubChem (CID 44282522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).