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

C16H27N3 — CID 28809134

IUPAC4-(4-pentyl-1,4-diazepan-1-yl)aniline
SMILESCCCCCN1CCCN(c2ccc(N)cc2)CC1
InChIInChI=1S/C16H27N3/c1-2-3-4-10-18-11-5-12-19(14-13-18)16-8-6-15(17)7-9-16/h6-9H,2-5,10-14,17H2,1H3
InChIKeyXZWGGNYEYVNGRS-UHFFFAOYSA-N
MW261.41 g/mol
LogP2.97
Rot. Bonds5

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

4-(4-pentyl-1,4-diazepan-1-yl)aniline (PubChem CID 28809134) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 4-(4-pentyl-1,4-diazepan-1-yl)aniline.

Molecular Properties

Compound Name4-(4-pentyl-1,4-diazepan-1-yl)aniline
PubChem CID28809134
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name4-(4-pentyl-1,4-diazepan-1-yl)aniline
SMILESCCCCCN1CCCN(c2ccc(N)cc2)CC1
InChIInChI=1S/C16H27N3/c1-2-3-4-10-18-11-5-12-19(14-13-18)16-8-6-15(17)7-9-16/h6-9H,2-5,10-14,17H2,1H3
InChIKeyXZWGGNYEYVNGRS-UHFFFAOYSA-N
XLogP2.97
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 52.97
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-p-phenylenediamine
CID 7472
1-Phenylpiperazine
CID 7096
N,N-Diethyl-p-phenylenediamine
CID 7120
N,N,N',N'-tetramethyl-p-phenylenediamine
CID 7490
N,N'-Di-sec-butyl-p-phenylenediamine
CID 7589
1,1-Dimethyl-4-phenylpiperazinium iodide
CID 5911
N,N-Diethyl-p-phenylenediamine hydrochloride
CID 75145
N,N'-Diphenylethylenediamine
CID 67422
1,2-Ethanediamine, N1-ethyl-N2,N2-dimethyl-N1-phenyl-
CID 33984
Solvent Yellow 56
CID 17204
N-(2-(Dimethylamino)ethyl)aniline
CID 81206
1,2-Ethanediamine, N1-phenyl-
CID 74270

Frequently Asked Questions

What is the IUPAC name of 4-(4-pentyl-1,4-diazepan-1-yl)aniline?
The IUPAC name of 4-(4-pentyl-1,4-diazepan-1-yl)aniline (CID 28809134) is 4-(4-pentyl-1,4-diazepan-1-yl)aniline.
What is the SMILES notation for 4-(4-pentyl-1,4-diazepan-1-yl)aniline?
The canonical SMILES for 4-(4-pentyl-1,4-diazepan-1-yl)aniline is CCCCCN1CCCN(c2ccc(N)cc2)CC1.
What is the InChIKey of 4-(4-pentyl-1,4-diazepan-1-yl)aniline?
The InChIKey is XZWGGNYEYVNGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-2-3-4-10-18-11-5-12-19(14-13-18)16-8-6-15(17)7-9-16/h6-9H,2-5,10-14,17H2,1H3.
What are the key properties of 4-(4-pentyl-1,4-diazepan-1-yl)aniline?
4-(4-pentyl-1,4-diazepan-1-yl)aniline has a molecular weight of 261.41 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pentyl-1,4-diazepan-1-yl)aniline is sourced from PubChem (CID 28809134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).