N-[[4-(1-phenylethenyl)phenyl]methyl]azepan-1-amine

C21H26N2 — CID 150461951

IUPACN-[[4-(1-phenylethenyl)phenyl]methyl]azepan-1-amine
SMILESC=C(c1ccccc1)c1ccc(CNN2CCCCCC2)cc1
InChIInChI=1S/C21H26N2/c1-18(20-9-5-4-6-10-20)21-13-11-19(12-14-21)17-22-23-15-7-2-3-8-16-23/h4-6,9-14,22H,1-3,7-8,15-17H2
InChIKeyHPYRNQHBWIMCIU-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.63
Rot. Bonds5

About N-[[4-(1-phenylethenyl)phenyl]methyl]azepan-1-amine

N-[[4-(1-phenylethenyl)phenyl]methyl]azepan-1-amine (PubChem CID 150461951) has the molecular formula C21H26N2 and a molecular weight of 306.45 g/mol. Its IUPAC name is N-[[4-(1-phenylethenyl)phenyl]methyl]azepan-1-amine.

Molecular Properties

Compound NameN-[[4-(1-phenylethenyl)phenyl]methyl]azepan-1-amine
PubChem CID150461951
Molecular FormulaC21H26N2
Molecular Weight306.45 g/mol
Exact Mass306.21
IUPAC NameN-[[4-(1-phenylethenyl)phenyl]methyl]azepan-1-amine
SMILESC=C(c1ccccc1)c1ccc(CNN2CCCCCC2)cc1
InChIInChI=1S/C21H26N2/c1-18(20-9-5-4-6-10-20)21-13-11-19(12-14-21)17-22-23-15-7-2-3-8-16-23/h4-6,9-14,22H,1-3,7-8,15-17H2
InChIKeyHPYRNQHBWIMCIU-UHFFFAOYSA-N
XLogP4.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-[(piperidin-1-ylamino)methyl]phenyl]methyl]piperidin-1-amine
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N-(2-phenylprop-2-enyl)piperidin-1-amine
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N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-1-amine
CID 83007159
N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidin-1-amine
CID 91170986
N-[(4-pyrazol-1-ylphenyl)methyl]piperidin-1-amine
CID 83006670
1-(chloromethyl)-4-(1-phenylethenyl)benzene
CID 68708989
[5-[(piperidin-1-ylamino)methyl]furan-2-yl]methanol
CID 83007473
2-methyl-3-[4-[(pyrrolidin-1-ylamino)methyl]phenyl]prop-2-enoic acid
CID 150716646
1-phenyl-4-[4-[2-[4-[1-[4-(4-phenylpiperazin-1-yl)phenyl]ethenyl]phenyl]ethyl]phenyl]piperazine
CID 59729859
1-(azepan-1-yl)-3-benzylthiourea
CID 1280764
N-[(1-methylpyrrol-3-yl)methyl]piperidin-1-amine
CID 83007646
mercury(1+);1-phenylethenylbenzene;chloride
CID 171374959

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1-phenylethenyl)phenyl]methyl]azepan-1-amine?
The IUPAC name of N-[[4-(1-phenylethenyl)phenyl]methyl]azepan-1-amine (CID 150461951) is N-[[4-(1-phenylethenyl)phenyl]methyl]azepan-1-amine.
What is the SMILES notation for N-[[4-(1-phenylethenyl)phenyl]methyl]azepan-1-amine?
The canonical SMILES for N-[[4-(1-phenylethenyl)phenyl]methyl]azepan-1-amine is C=C(c1ccccc1)c1ccc(CNN2CCCCCC2)cc1.
What is the InChIKey of N-[[4-(1-phenylethenyl)phenyl]methyl]azepan-1-amine?
The InChIKey is HPYRNQHBWIMCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2/c1-18(20-9-5-4-6-10-20)21-13-11-19(12-14-21)17-22-23-15-7-2-3-8-16-23/h4-6,9-14,22H,1-3,7-8,15-17H2.
What are the key properties of N-[[4-(1-phenylethenyl)phenyl]methyl]azepan-1-amine?
N-[[4-(1-phenylethenyl)phenyl]methyl]azepan-1-amine has a molecular weight of 306.45 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1-phenylethenyl)phenyl]methyl]azepan-1-amine is sourced from PubChem (CID 150461951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).