ethane;1-phenyl-4-(2-phenylethyl)cycloheptan-1-amine

C23H33N — CID 143883025

IUPACethane;1-phenyl-4-(2-phenylethyl)cycloheptan-1-amine
SMILESCC.NC1(c2ccccc2)CCCC(CCc2ccccc2)CC1
InChIInChI=1S/C21H27N.C2H6/c22-21(20-11-5-2-6-12-20)16-7-10-19(15-17-21)14-13-18-8-3-1-4-9-18;1-2/h1-6,8-9,11-12,19H,7,10,13-17,22H2;1-2H3
InChIKeyKJSOVHGYGFNWOH-UHFFFAOYSA-N
MW323.52 g/mol
LogP6.08
Rot. Bonds4

About ethane;1-phenyl-4-(2-phenylethyl)cycloheptan-1-amine

ethane;1-phenyl-4-(2-phenylethyl)cycloheptan-1-amine (PubChem CID 143883025) has the molecular formula C23H33N and a molecular weight of 323.52 g/mol. Its IUPAC name is ethane;1-phenyl-4-(2-phenylethyl)cycloheptan-1-amine.

Molecular Properties

Compound Nameethane;1-phenyl-4-(2-phenylethyl)cycloheptan-1-amine
PubChem CID143883025
Molecular FormulaC23H33N
Molecular Weight323.52 g/mol
Exact Mass323.26
IUPAC Nameethane;1-phenyl-4-(2-phenylethyl)cycloheptan-1-amine
SMILESCC.NC1(c2ccccc2)CCCC(CCc2ccccc2)CC1
InChIInChI=1S/C21H27N.C2H6/c22-21(20-11-5-2-6-12-20)16-7-10-19(15-17-21)14-13-18-8-3-1-4-9-18;1-2/h1-6,8-9,11-12,19H,7,10,13-17,22H2;1-2H3
InChIKeyKJSOVHGYGFNWOH-UHFFFAOYSA-N
XLogP6.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.52
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;1-phenyl-4-(2-phenylethyl)cycloheptan-1-amine?
The IUPAC name of ethane;1-phenyl-4-(2-phenylethyl)cycloheptan-1-amine (CID 143883025) is ethane;1-phenyl-4-(2-phenylethyl)cycloheptan-1-amine.
What is the SMILES notation for ethane;1-phenyl-4-(2-phenylethyl)cycloheptan-1-amine?
The canonical SMILES for ethane;1-phenyl-4-(2-phenylethyl)cycloheptan-1-amine is CC.NC1(c2ccccc2)CCCC(CCc2ccccc2)CC1.
What is the InChIKey of ethane;1-phenyl-4-(2-phenylethyl)cycloheptan-1-amine?
The InChIKey is KJSOVHGYGFNWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N.C2H6/c22-21(20-11-5-2-6-12-20)16-7-10-19(15-17-21)14-13-18-8-3-1-4-9-18;1-2/h1-6,8-9,11-12,19H,7,10,13-17,22H2;1-2H3.
What are the key properties of ethane;1-phenyl-4-(2-phenylethyl)cycloheptan-1-amine?
ethane;1-phenyl-4-(2-phenylethyl)cycloheptan-1-amine has a molecular weight of 323.52 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-phenyl-4-(2-phenylethyl)cycloheptan-1-amine is sourced from PubChem (CID 143883025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).