3-[2-(4-propylazepan-1-yl)ethyl]aniline

C17H28N2 — CID 65348196

IUPAC3-[2-(4-propylazepan-1-yl)ethyl]aniline
SMILESCCCC1CCCN(CCc2cccc(N)c2)CC1
InChIInChI=1S/C17H28N2/c1-2-5-15-7-4-11-19(12-9-15)13-10-16-6-3-8-17(18)14-16/h3,6,8,14-15H,2,4-5,7,9-13,18H2,1H3
InChIKeyTUICWXAWEWAYGH-UHFFFAOYSA-N
MW260.42 g/mol
LogP3.71
Rot. Bonds5

About 3-[2-(4-propylazepan-1-yl)ethyl]aniline

3-[2-(4-propylazepan-1-yl)ethyl]aniline (PubChem CID 65348196) has the molecular formula C17H28N2 and a molecular weight of 260.42 g/mol. Its IUPAC name is 3-[2-(4-propylazepan-1-yl)ethyl]aniline.

Molecular Properties

Compound Name3-[2-(4-propylazepan-1-yl)ethyl]aniline
PubChem CID65348196
Molecular FormulaC17H28N2
Molecular Weight260.42 g/mol
Exact Mass260.23
IUPAC Name3-[2-(4-propylazepan-1-yl)ethyl]aniline
SMILESCCCC1CCCN(CCc2cccc(N)c2)CC1
InChIInChI=1S/C17H28N2/c1-2-5-15-7-4-11-19(12-9-15)13-10-16-6-3-8-17(18)14-16/h3,6,8,14-15H,2,4-5,7,9-13,18H2,1H3
InChIKeyTUICWXAWEWAYGH-UHFFFAOYSA-N
XLogP3.71
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-ethylpiperidin-1-yl)propyl]aniline
CID 113290630
3-[2-(4-ethoxypiperidin-1-yl)ethyl]aniline
CID 65350223
3-[2-(4-tert-butylpiperazin-1-yl)ethyl]aniline
CID 65349893
3-[2-(4-methylcyclohexyl)ethyl]aniline
CID 86029509
3-[3-(4-methylpiperidin-1-yl)propyl]aniline
CID 28721152
3-[3-(4-propylpiperazin-1-yl)propyl]aniline
CID 115341726
3-(2-piperazin-1-ylethyl)aniline
CID 82071066
[3-(4-propylazepan-1-yl)phenyl]methanamine
CID 102814056
3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]aniline
CID 65349890
3-[4-(azepan-1-yl)butyl]aniline
CID 94266670
3-[2-(4-benzylpiperazin-1-yl)ethyl]aniline
CID 28720911
N-[1-[2-(3-aminophenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide
CID 25110126

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-propylazepan-1-yl)ethyl]aniline?
The IUPAC name of 3-[2-(4-propylazepan-1-yl)ethyl]aniline (CID 65348196) is 3-[2-(4-propylazepan-1-yl)ethyl]aniline.
What is the SMILES notation for 3-[2-(4-propylazepan-1-yl)ethyl]aniline?
The canonical SMILES for 3-[2-(4-propylazepan-1-yl)ethyl]aniline is CCCC1CCCN(CCc2cccc(N)c2)CC1.
What is the InChIKey of 3-[2-(4-propylazepan-1-yl)ethyl]aniline?
The InChIKey is TUICWXAWEWAYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2/c1-2-5-15-7-4-11-19(12-9-15)13-10-16-6-3-8-17(18)14-16/h3,6,8,14-15H,2,4-5,7,9-13,18H2,1H3.
What are the key properties of 3-[2-(4-propylazepan-1-yl)ethyl]aniline?
3-[2-(4-propylazepan-1-yl)ethyl]aniline has a molecular weight of 260.42 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-propylazepan-1-yl)ethyl]aniline is sourced from PubChem (CID 65348196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).