N-benzyl-2-[(1S,3S)-3-phenylcyclohexyl]ethanamine

C21H27N — CID 162671258

IUPACN-benzyl-2-[(1S,3S)-3-phenylcyclohexyl]ethanamine
SMILESc1ccc(CNCC[C@H]2CCC[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C21H27N/c1-3-8-19(9-4-1)17-22-15-14-18-10-7-13-21(16-18)20-11-5-2-6-12-20/h1-6,8-9,11-12,18,21-22H,7,10,13-17H2/t18-,21+/m1/s1
InChIKeySSLAKSDPAPMJKU-NQIIRXRSSA-N
MW293.45 g/mol
LogP5.14
Rot. Bonds6

About N-benzyl-2-[(1S,3S)-3-phenylcyclohexyl]ethanamine

N-benzyl-2-[(1S,3S)-3-phenylcyclohexyl]ethanamine (PubChem CID 162671258) has the molecular formula C21H27N and a molecular weight of 293.45 g/mol. Its IUPAC name is N-benzyl-2-[(1S,3S)-3-phenylcyclohexyl]ethanamine.

Molecular Properties

Compound NameN-benzyl-2-[(1S,3S)-3-phenylcyclohexyl]ethanamine
PubChem CID162671258
Molecular FormulaC21H27N
Molecular Weight293.45 g/mol
Exact Mass293.21
IUPAC NameN-benzyl-2-[(1S,3S)-3-phenylcyclohexyl]ethanamine
SMILESc1ccc(CNCC[C@H]2CCC[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C21H27N/c1-3-8-19(9-4-1)17-22-15-14-18-10-7-13-21(16-18)20-11-5-2-6-12-20/h1-6,8-9,11-12,18,21-22H,7,10,13-17H2/t18-,21+/m1/s1
InChIKeySSLAKSDPAPMJKU-NQIIRXRSSA-N
XLogP5.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.45
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(1S,3S)-3-phenylcyclohexyl]ethanamine?
The IUPAC name of N-benzyl-2-[(1S,3S)-3-phenylcyclohexyl]ethanamine (CID 162671258) is N-benzyl-2-[(1S,3S)-3-phenylcyclohexyl]ethanamine.
What is the SMILES notation for N-benzyl-2-[(1S,3S)-3-phenylcyclohexyl]ethanamine?
The canonical SMILES for N-benzyl-2-[(1S,3S)-3-phenylcyclohexyl]ethanamine is c1ccc(CNCC[C@H]2CCC[C@H](c3ccccc3)C2)cc1.
What is the InChIKey of N-benzyl-2-[(1S,3S)-3-phenylcyclohexyl]ethanamine?
The InChIKey is SSLAKSDPAPMJKU-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H27N/c1-3-8-19(9-4-1)17-22-15-14-18-10-7-13-21(16-18)20-11-5-2-6-12-20/h1-6,8-9,11-12,18,21-22H,7,10,13-17H2/t18-,21+/m1/s1.
What are the key properties of N-benzyl-2-[(1S,3S)-3-phenylcyclohexyl]ethanamine?
N-benzyl-2-[(1S,3S)-3-phenylcyclohexyl]ethanamine has a molecular weight of 293.45 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(1S,3S)-3-phenylcyclohexyl]ethanamine is sourced from PubChem (CID 162671258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).