4-(4-benzyl-1,4-diazepan-1-yl)aniline

C18H23N3 — CID 28809122

IUPAC4-(4-benzyl-1,4-diazepan-1-yl)aniline
SMILESNc1ccc(N2CCCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C18H23N3/c19-17-7-9-18(10-8-17)21-12-4-11-20(13-14-21)15-16-5-2-1-3-6-16/h1-3,5-10H,4,11-15,19H2
InChIKeyUAZLXYDWZRYSNQ-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.98
Rot. Bonds3

About 4-(4-benzyl-1,4-diazepan-1-yl)aniline

4-(4-benzyl-1,4-diazepan-1-yl)aniline (PubChem CID 28809122) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 4-(4-benzyl-1,4-diazepan-1-yl)aniline.

Molecular Properties

Compound Name4-(4-benzyl-1,4-diazepan-1-yl)aniline
PubChem CID28809122
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC Name4-(4-benzyl-1,4-diazepan-1-yl)aniline
SMILESNc1ccc(N2CCCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C18H23N3/c19-17-7-9-18(10-8-17)21-12-4-11-20(13-14-21)15-16-5-2-1-3-6-16/h1-3,5-10H,4,11-15,19H2
InChIKeyUAZLXYDWZRYSNQ-UHFFFAOYSA-N
XLogP2.98
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]aniline
CID 177362384
4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline
CID 21331844
1-benzyl-4-[4-(bromomethyl)phenyl]piperazine
CID 107079129
1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 87015648
1-benzyl-4-pyridin-3-yl-1,4-diazepane
CID 22053417
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-benzyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperazine
CID 171911015
1-(4-benzylpiperazin-1-yl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
CID 87015706
2-[4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]phenyl]ethanamine;dihydrochloride
CID 154892833
4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]aniline
CID 43646271
4-(azacyclododec-1-ylmethyl)aniline
CID 70405299
1-benzylazepane
CID 10954328

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzyl-1,4-diazepan-1-yl)aniline?
The IUPAC name of 4-(4-benzyl-1,4-diazepan-1-yl)aniline (CID 28809122) is 4-(4-benzyl-1,4-diazepan-1-yl)aniline.
What is the SMILES notation for 4-(4-benzyl-1,4-diazepan-1-yl)aniline?
The canonical SMILES for 4-(4-benzyl-1,4-diazepan-1-yl)aniline is Nc1ccc(N2CCCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-(4-benzyl-1,4-diazepan-1-yl)aniline?
The InChIKey is UAZLXYDWZRYSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3/c19-17-7-9-18(10-8-17)21-12-4-11-20(13-14-21)15-16-5-2-1-3-6-16/h1-3,5-10H,4,11-15,19H2.
What are the key properties of 4-(4-benzyl-1,4-diazepan-1-yl)aniline?
4-(4-benzyl-1,4-diazepan-1-yl)aniline has a molecular weight of 281.40 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzyl-1,4-diazepan-1-yl)aniline is sourced from PubChem (CID 28809122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).