2,2-dicyclohexylethanamine;dicyclohexylmethanamine;(4-phenylphenyl)methanamine

C40H65N3 — CID 159692135

IUPAC2,2-dicyclohexylethanamine;dicyclohexylmethanamine;(4-phenylphenyl)methanamine
SMILESNC(C1CCCCC1)C1CCCCC1.NCC(C1CCCCC1)C1CCCCC1.NCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C14H27N.C13H25N.C13H13N/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h12-14H,1-11,15H2;11-13H,1-10,14H2;1-9H,10,14H2
InChIKeyMWNZNDJLEKYGOC-UHFFFAOYSA-N
MW587.98 g/mol
LogP10.01
Rot. Bonds7

About 2,2-dicyclohexylethanamine;dicyclohexylmethanamine;(4-phenylphenyl)methanamine

2,2-dicyclohexylethanamine;dicyclohexylmethanamine;(4-phenylphenyl)methanamine (PubChem CID 159692135) has the molecular formula C40H65N3 and a molecular weight of 587.98 g/mol. Its IUPAC name is 2,2-dicyclohexylethanamine;dicyclohexylmethanamine;(4-phenylphenyl)methanamine.

Molecular Properties

Compound Name2,2-dicyclohexylethanamine;dicyclohexylmethanamine;(4-phenylphenyl)methanamine
PubChem CID159692135
Molecular FormulaC40H65N3
Molecular Weight587.98 g/mol
Exact Mass587.52
IUPAC Name2,2-dicyclohexylethanamine;dicyclohexylmethanamine;(4-phenylphenyl)methanamine
SMILESNC(C1CCCCC1)C1CCCCC1.NCC(C1CCCCC1)C1CCCCC1.NCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C14H27N.C13H25N.C13H13N/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h12-14H,1-11,15H2;11-13H,1-10,14H2;1-9H,10,14H2
InChIKeyMWNZNDJLEKYGOC-UHFFFAOYSA-N
XLogP10.01
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.98
LogP ≤ 510.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dicyclohexylethanamine;dicyclohexylmethanamine;(4-phenylphenyl)methanamine?
The IUPAC name of 2,2-dicyclohexylethanamine;dicyclohexylmethanamine;(4-phenylphenyl)methanamine (CID 159692135) is 2,2-dicyclohexylethanamine;dicyclohexylmethanamine;(4-phenylphenyl)methanamine.
What is the SMILES notation for 2,2-dicyclohexylethanamine;dicyclohexylmethanamine;(4-phenylphenyl)methanamine?
The canonical SMILES for 2,2-dicyclohexylethanamine;dicyclohexylmethanamine;(4-phenylphenyl)methanamine is NC(C1CCCCC1)C1CCCCC1.NCC(C1CCCCC1)C1CCCCC1.NCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2,2-dicyclohexylethanamine;dicyclohexylmethanamine;(4-phenylphenyl)methanamine?
The InChIKey is MWNZNDJLEKYGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N.C13H25N.C13H13N/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h12-14H,1-11,15H2;11-13H,1-10,14H2;1-9H,10,14H2.
What are the key properties of 2,2-dicyclohexylethanamine;dicyclohexylmethanamine;(4-phenylphenyl)methanamine?
2,2-dicyclohexylethanamine;dicyclohexylmethanamine;(4-phenylphenyl)methanamine has a molecular weight of 587.98 g/mol, XLogP of 10.01, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dicyclohexylethanamine;dicyclohexylmethanamine;(4-phenylphenyl)methanamine is sourced from PubChem (CID 159692135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).