1-benzyl-N-[(4-phenylphenyl)methyl]azepan-4-amine;ethane

C28H36N2 — CID 142128621

IUPAC1-benzyl-N-[(4-phenylphenyl)methyl]azepan-4-amine;ethane
SMILESCC.c1ccc(CN2CCCC(NCc3ccc(-c4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C26H30N2.C2H6/c1-3-8-23(9-4-1)21-28-18-7-12-26(17-19-28)27-20-22-13-15-25(16-14-22)24-10-5-2-6-11-24;1-2/h1-6,8-11,13-16,26-27H,7,12,17-21H2;1-2H3
InChIKeyBFQUKAAIHDSUOE-UHFFFAOYSA-N
MW400.61 g/mol
LogP6.52
Rot. Bonds6

About 1-benzyl-N-[(4-phenylphenyl)methyl]azepan-4-amine;ethane

1-benzyl-N-[(4-phenylphenyl)methyl]azepan-4-amine;ethane (PubChem CID 142128621) has the molecular formula C28H36N2 and a molecular weight of 400.61 g/mol. Its IUPAC name is 1-benzyl-N-[(4-phenylphenyl)methyl]azepan-4-amine;ethane.

Molecular Properties

Compound Name1-benzyl-N-[(4-phenylphenyl)methyl]azepan-4-amine;ethane
PubChem CID142128621
Molecular FormulaC28H36N2
Molecular Weight400.61 g/mol
Exact Mass400.29
IUPAC Name1-benzyl-N-[(4-phenylphenyl)methyl]azepan-4-amine;ethane
SMILESCC.c1ccc(CN2CCCC(NCc3ccc(-c4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C26H30N2.C2H6/c1-3-8-23(9-4-1)21-28-18-7-12-26(17-19-28)27-20-22-13-15-25(16-14-22)24-10-5-2-6-11-24;1-2/h1-6,8-11,13-16,26-27H,7,12,17-21H2;1-2H3
InChIKeyBFQUKAAIHDSUOE-UHFFFAOYSA-N
XLogP6.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-N-[(4-phenylphenyl)methyl]piperidin-4-amine;dihydrochloride
CID 17159249
1-benzyl-N-[[2-[4-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine
CID 44534713
1-methyl-N-[(4-phenylphenyl)methyl]piperidin-4-amine
CID 43215927
1-benzyl-N-[[4-(2-phenylethenyl)phenyl]methyl]piperidin-4-amine
CID 70166037
1-benzyl-N-[[4-[(E)-2-phenylethenyl]phenyl]methyl]piperidin-4-amine
CID 10177971
N-methyl-1-[(4-phenylphenyl)methyl]piperidin-3-amine
CID 62535196
(3S)-1-[(4-methoxyphenyl)methyl]-N-[(4-phenylphenyl)methyl]pyrrolidin-3-amine
CID 142698472
1-benzyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine;ethane
CID 142128624
1-ethyl-N-[(4-ethylphenyl)methyl]azepan-4-amine
CID 106899503
1-benzyl-N-methylpiperidin-4-amine
CID 4136128
1-benzyl-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine;dihydrochloride
CID 17159389
1-benzyl-N-[(1-methylcyclopentyl)methyl]piperidin-4-amine
CID 63821124

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(4-phenylphenyl)methyl]azepan-4-amine;ethane?
The IUPAC name of 1-benzyl-N-[(4-phenylphenyl)methyl]azepan-4-amine;ethane (CID 142128621) is 1-benzyl-N-[(4-phenylphenyl)methyl]azepan-4-amine;ethane.
What is the SMILES notation for 1-benzyl-N-[(4-phenylphenyl)methyl]azepan-4-amine;ethane?
The canonical SMILES for 1-benzyl-N-[(4-phenylphenyl)methyl]azepan-4-amine;ethane is CC.c1ccc(CN2CCCC(NCc3ccc(-c4ccccc4)cc3)CC2)cc1.
What is the InChIKey of 1-benzyl-N-[(4-phenylphenyl)methyl]azepan-4-amine;ethane?
The InChIKey is BFQUKAAIHDSUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2.C2H6/c1-3-8-23(9-4-1)21-28-18-7-12-26(17-19-28)27-20-22-13-15-25(16-14-22)24-10-5-2-6-11-24;1-2/h1-6,8-11,13-16,26-27H,7,12,17-21H2;1-2H3.
What are the key properties of 1-benzyl-N-[(4-phenylphenyl)methyl]azepan-4-amine;ethane?
1-benzyl-N-[(4-phenylphenyl)methyl]azepan-4-amine;ethane has a molecular weight of 400.61 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(4-phenylphenyl)methyl]azepan-4-amine;ethane is sourced from PubChem (CID 142128621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).