4-(2-butylazepan-1-yl)aniline

C16H26N2 — CID 23103802

IUPAC4-(2-butylazepan-1-yl)aniline
SMILESCCCCC1CCCCCN1c1ccc(N)cc1
InChIInChI=1S/C16H26N2/c1-2-3-7-15-8-5-4-6-13-18(15)16-11-9-14(17)10-12-16/h9-12,15H,2-8,13,17H2,1H3
InChIKeyXVJDQFFHDAXOLV-UHFFFAOYSA-N
MW246.40 g/mol
LogP4.21
Rot. Bonds4

About 4-(2-butylazepan-1-yl)aniline

4-(2-butylazepan-1-yl)aniline (PubChem CID 23103802) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 4-(2-butylazepan-1-yl)aniline.

Molecular Properties

Compound Name4-(2-butylazepan-1-yl)aniline
PubChem CID23103802
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name4-(2-butylazepan-1-yl)aniline
SMILESCCCCC1CCCCCN1c1ccc(N)cc1
InChIInChI=1S/C16H26N2/c1-2-3-7-15-8-5-4-6-13-18(15)16-11-9-14(17)10-12-16/h9-12,15H,2-8,13,17H2,1H3
InChIKeyXVJDQFFHDAXOLV-UHFFFAOYSA-N
XLogP4.21
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-ethylpyrrolidin-1-yl)aniline
CID 60973731
4-(1-phenylpiperidin-2-yl)butan-1-amine
CID 70110239
2-ethyl-1-(4-methylphenyl)piperidine
CID 90712958
4-[2-[[4-[[1-(4-aminophenyl)pyrrolidin-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]pyrrolidin-1-yl]aniline dichloride
CID 22341939
2-methyl-N-[[4-(2-propylpiperidin-1-yl)phenyl]methyl]propan-2-amine
CID 83045363
4-(2-ethylazepan-1-yl)-2-methylaniline
CID 104688805
2-(2-bromoethyl)-1-(4-propylsulfonylphenyl)piperidine
CID 80655620
ethyl 1-(4-aminophenyl)piperidine-2-carboxylate
CID 21070762
2-[1-(4-amino-3-methylphenyl)piperidin-2-yl]ethanol
CID 43436167
(1S)-1-[4-(2-ethylpiperidin-1-yl)phenyl]propan-1-amine
CID 114066011
3-ethoxy-5-(2-ethylazepan-1-yl)aniline
CID 104688796
3-(1-pyridin-4-ylpyrrolidin-2-yl)propan-1-amine
CID 63758931

Frequently Asked Questions

What is the IUPAC name of 4-(2-butylazepan-1-yl)aniline?
The IUPAC name of 4-(2-butylazepan-1-yl)aniline (CID 23103802) is 4-(2-butylazepan-1-yl)aniline.
What is the SMILES notation for 4-(2-butylazepan-1-yl)aniline?
The canonical SMILES for 4-(2-butylazepan-1-yl)aniline is CCCCC1CCCCCN1c1ccc(N)cc1.
What is the InChIKey of 4-(2-butylazepan-1-yl)aniline?
The InChIKey is XVJDQFFHDAXOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-2-3-7-15-8-5-4-6-13-18(15)16-11-9-14(17)10-12-16/h9-12,15H,2-8,13,17H2,1H3.
What are the key properties of 4-(2-butylazepan-1-yl)aniline?
4-(2-butylazepan-1-yl)aniline has a molecular weight of 246.40 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butylazepan-1-yl)aniline is sourced from PubChem (CID 23103802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).