3-[4-(azepan-1-yl)butyl]aniline

C16H26N2 — CID 94266670

IUPAC3-[4-(azepan-1-yl)butyl]aniline
SMILESNc1cccc(CCCCN2CCCCCC2)c1
InChIInChI=1S/C16H26N2/c17-16-10-7-9-15(14-16)8-3-6-13-18-11-4-1-2-5-12-18/h7,9-10,14H,1-6,8,11-13,17H2
InChIKeyGFKVRBKEVPXOKG-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.47
Rot. Bonds5

About 3-[4-(azepan-1-yl)butyl]aniline

3-[4-(azepan-1-yl)butyl]aniline (PubChem CID 94266670) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 3-[4-(azepan-1-yl)butyl]aniline.

Molecular Properties

Compound Name3-[4-(azepan-1-yl)butyl]aniline
PubChem CID94266670
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name3-[4-(azepan-1-yl)butyl]aniline
SMILESNc1cccc(CCCCN2CCCCCC2)c1
InChIInChI=1S/C16H26N2/c17-16-10-7-9-15(14-16)8-3-6-13-18-11-4-1-2-5-12-18/h7,9-10,14H,1-6,8,11-13,17H2
InChIKeyGFKVRBKEVPXOKG-UHFFFAOYSA-N
XLogP3.47
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]aniline
CID 115341733
3-[3-(4-propylpiperazin-1-yl)propyl]aniline
CID 115341726
3-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]aniline
CID 115342167
3-(azepan-1-ylmethyl)aniline
CID 6484183
3-[3-(4-methylpiperidin-1-yl)propyl]aniline
CID 28721152
3-(2-pyrrolidin-1-ylethoxymethyl)aniline
CID 57136741
1-(11-phenylundecyl)piperidine;hydrochloride
CID 173446957
3-[3-(4-ethylpiperidin-1-yl)propyl]aniline
CID 113290630
2-(3-aminophenyl)-N-(2-piperidin-1-ylethyl)acetamide
CID 62500018
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline
CID 28721177
3-(2-piperazin-1-ylethyl)aniline
CID 82071066
3-[2-(4-benzylpiperazin-1-yl)ethyl]aniline
CID 28720911

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-yl)butyl]aniline?
The IUPAC name of 3-[4-(azepan-1-yl)butyl]aniline (CID 94266670) is 3-[4-(azepan-1-yl)butyl]aniline.
What is the SMILES notation for 3-[4-(azepan-1-yl)butyl]aniline?
The canonical SMILES for 3-[4-(azepan-1-yl)butyl]aniline is Nc1cccc(CCCCN2CCCCCC2)c1.
What is the InChIKey of 3-[4-(azepan-1-yl)butyl]aniline?
The InChIKey is GFKVRBKEVPXOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c17-16-10-7-9-15(14-16)8-3-6-13-18-11-4-1-2-5-12-18/h7,9-10,14H,1-6,8,11-13,17H2.
What are the key properties of 3-[4-(azepan-1-yl)butyl]aniline?
3-[4-(azepan-1-yl)butyl]aniline has a molecular weight of 246.40 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-yl)butyl]aniline is sourced from PubChem (CID 94266670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).