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

4-(4-hexylpiperazin-1-yl)benzoic acid
CID 167523734
1,4,7,10-tetraheptyl-1,4,7,10-tetrazacyclotridecane
CID 24824731
3-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]propan-1-amine
CID 82346723
4-(4-benzyl-1,4-diazepan-1-yl)aniline
CID 28809122
1-pentyl-4-[4-(trifluoromethoxy)phenyl]piperazine
CID 90698540
1-heptylazetidine
CID 134402356
4-[4-methyl-4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]aniline chloride
CID 18436431
4-(4-pentyl-1,4-diazepan-1-yl)butan-1-amine
CID 43252830
4-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]aniline
CID 106453577
4-[4-(2-methylpentyl)piperazin-1-yl]aniline
CID 62265544
(E)-3-[4-(4-nonylpiperazin-1-yl)phenyl]prop-2-enenitrile
CID 101246264
4-(4-nonyl-1,4-diazepan-1-yl)butan-1-amine
CID 43252867

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).