3-(4-benzhydryl-1,4-diazepan-1-yl)propan-1-amine

C21H29N3 — CID 13488377

IUPAC3-(4-benzhydryl-1,4-diazepan-1-yl)propan-1-amine
SMILESNCCCN1CCCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C21H29N3/c22-13-7-14-23-15-8-16-24(18-17-23)21(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-12,21H,7-8,13-18,22H2
InChIKeyVORQQOGIDHYFHX-UHFFFAOYSA-N
MW323.48 g/mol
LogP3.13
Rot. Bonds6

About 3-(4-benzhydryl-1,4-diazepan-1-yl)propan-1-amine

3-(4-benzhydryl-1,4-diazepan-1-yl)propan-1-amine (PubChem CID 13488377) has the molecular formula C21H29N3 and a molecular weight of 323.48 g/mol. Its IUPAC name is 3-(4-benzhydryl-1,4-diazepan-1-yl)propan-1-amine.

Molecular Properties

Compound Name3-(4-benzhydryl-1,4-diazepan-1-yl)propan-1-amine
PubChem CID13488377
Molecular FormulaC21H29N3
Molecular Weight323.48 g/mol
Exact Mass323.24
IUPAC Name3-(4-benzhydryl-1,4-diazepan-1-yl)propan-1-amine
SMILESNCCCN1CCCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C21H29N3/c22-13-7-14-23-15-8-16-24(18-17-23)21(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-12,21H,7-8,13-18,22H2
InChIKeyVORQQOGIDHYFHX-UHFFFAOYSA-N
XLogP3.13
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propan-1-amine
CID 174296137
1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine
CID 71411855
1-benzhydryl-4-butylpiperazine
CID 13416419
1-benzhydryl-4-(3-chloropropyl)piperazine
CID 10936372
2-[4-[(R)-phenyl(pyridin-4-yl)methyl]piperazin-1-yl]ethanamine
CID 174413644
1-benzhydryl-4-octylpiperazine
CID 12006583
N-[3-(4-benzhydrylpiperazin-1-yl)propyl]hydroxylamine
CID 22397650
1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine;oxalic acid
CID 71411854
4-(4-benzhydrylpiperazin-1-yl)butan-2-amine
CID 71433044
2-[4-(3-aminopropyl)piperazin-1-yl]-1-phenylethanol
CID 112513599
2-[3-[azetidin-1-yl(phenyl)methyl]phenyl]ethanamine
CID 23223452
1-(2-chloroethyl)-4-[(4-chlorophenyl)-phenylmethyl]piperazine
CID 19922955

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzhydryl-1,4-diazepan-1-yl)propan-1-amine?
The IUPAC name of 3-(4-benzhydryl-1,4-diazepan-1-yl)propan-1-amine (CID 13488377) is 3-(4-benzhydryl-1,4-diazepan-1-yl)propan-1-amine.
What is the SMILES notation for 3-(4-benzhydryl-1,4-diazepan-1-yl)propan-1-amine?
The canonical SMILES for 3-(4-benzhydryl-1,4-diazepan-1-yl)propan-1-amine is NCCCN1CCCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 3-(4-benzhydryl-1,4-diazepan-1-yl)propan-1-amine?
The InChIKey is VORQQOGIDHYFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3/c22-13-7-14-23-15-8-16-24(18-17-23)21(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-12,21H,7-8,13-18,22H2.
What are the key properties of 3-(4-benzhydryl-1,4-diazepan-1-yl)propan-1-amine?
3-(4-benzhydryl-1,4-diazepan-1-yl)propan-1-amine has a molecular weight of 323.48 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzhydryl-1,4-diazepan-1-yl)propan-1-amine is sourced from PubChem (CID 13488377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).