3-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]aniline

C19H24N2 — CID 115342191

IUPAC3-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]aniline
SMILESNc1cccc(CCCN2CCCCc3ccccc32)c1
InChIInChI=1S/C19H24N2/c20-18-11-5-7-16(15-18)8-6-14-21-13-4-3-10-17-9-1-2-12-19(17)21/h1-2,5,7,9,11-12,15H,3-4,6,8,10,13-14,20H2
InChIKeyMPUQYJVXCKCAKF-UHFFFAOYSA-N
MW280.42 g/mol
LogP4.04
Rot. Bonds4

About 3-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]aniline

3-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]aniline (PubChem CID 115342191) has the molecular formula C19H24N2 and a molecular weight of 280.42 g/mol. Its IUPAC name is 3-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]aniline.

Molecular Properties

Compound Name3-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]aniline
PubChem CID115342191
Molecular FormulaC19H24N2
Molecular Weight280.42 g/mol
Exact Mass280.19
IUPAC Name3-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]aniline
SMILESNc1cccc(CCCN2CCCCc3ccccc32)c1
InChIInChI=1S/C19H24N2/c20-18-11-5-7-16(15-18)8-6-14-21-13-4-3-10-17-9-1-2-12-19(17)21/h1-2,5,7,9,11-12,15H,3-4,6,8,10,13-14,20H2
InChIKeyMPUQYJVXCKCAKF-UHFFFAOYSA-N
XLogP4.04
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 54.04
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-(2,3-dihydroindol-1-yl)propyl]aniline
CID 28721170
3-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]aniline
CID 115342167
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline
CID 28721177
2-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-4,5-dimethoxyaniline
CID 82071651
1-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-2H-quinoline
CID 82085595
2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanol
CID 15488047
1-(3-phenylpropyl)-3,4-dihydro-2H-quinolin-8-amine
CID 61359358
6-(3,4-dihydro-2H-quinolin-1-yl)hexan-1-amine
CID 13472128
8-(3,4-dihydro-2H-quinolin-1-yl)octan-1-amine
CID 13472131
3-[4-(azepan-1-yl)butyl]aniline
CID 94266670
3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]aniline
CID 115341733
1-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-quinoline
CID 59807075

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]aniline?
The IUPAC name of 3-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]aniline (CID 115342191) is 3-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]aniline.
What is the SMILES notation for 3-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]aniline?
The canonical SMILES for 3-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]aniline is Nc1cccc(CCCN2CCCCc3ccccc32)c1.
What is the InChIKey of 3-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]aniline?
The InChIKey is MPUQYJVXCKCAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2/c20-18-11-5-7-16(15-18)8-6-14-21-13-4-3-10-17-9-1-2-12-19(17)21/h1-2,5,7,9,11-12,15H,3-4,6,8,10,13-14,20H2.
What are the key properties of 3-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]aniline?
3-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]aniline has a molecular weight of 280.42 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]aniline is sourced from PubChem (CID 115342191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).