N-[2-(azepan-1-yl)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine

C18H29N3 — CID 103981782

IUPACN-[2-(azepan-1-yl)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
SMILESc1ccc2c(c1)CNCCC2NCCN1CCCCCC1
InChIInChI=1S/C18H29N3/c1-2-6-13-21(12-5-1)14-11-20-18-9-10-19-15-16-7-3-4-8-17(16)18/h3-4,7-8,18-20H,1-2,5-6,9-15H2
InChIKeyCQNNMMFUDIBIDZ-UHFFFAOYSA-N
MW287.45 g/mol
LogP2.69
Rot. Bonds4

About N-[2-(azepan-1-yl)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine

N-[2-(azepan-1-yl)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine (PubChem CID 103981782) has the molecular formula C18H29N3 and a molecular weight of 287.45 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
PubChem CID103981782
Molecular FormulaC18H29N3
Molecular Weight287.45 g/mol
Exact Mass287.24
IUPAC NameN-[2-(azepan-1-yl)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
SMILESc1ccc2c(c1)CNCCC2NCCN1CCCCCC1
InChIInChI=1S/C18H29N3/c1-2-6-13-21(12-5-1)14-11-20-18-9-10-19-15-16-7-3-4-8-17(16)18/h3-4,7-8,18-20H,1-2,5-6,9-15H2
InChIKeyCQNNMMFUDIBIDZ-UHFFFAOYSA-N
XLogP2.69
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-but-3-ynyl-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103982195
N-(2-cyclopentylethyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103981580
N-(2-cyclopropylethyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 113361593
N-(cyclohexylmethyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103980910
N-[(1-methylpiperidin-4-yl)methyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103981901
N-(cyclobutylmethyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103980896
N-methyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)ethanesulfonamide
CID 106333859
N-cycloheptyl-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103980640
N-[2-(3-methylcyclohexyl)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103982202
N-[2-(4-methylpiperidin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63455441
N-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 43195481
N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103982163

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine (CID 103981782) is N-[2-(azepan-1-yl)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine is c1ccc2c(c1)CNCCC2NCCN1CCCCCC1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine?
The InChIKey is CQNNMMFUDIBIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3/c1-2-6-13-21(12-5-1)14-11-20-18-9-10-19-15-16-7-3-4-8-17(16)18/h3-4,7-8,18-20H,1-2,5-6,9-15H2.
What are the key properties of N-[2-(azepan-1-yl)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine?
N-[2-(azepan-1-yl)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine has a molecular weight of 287.45 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine is sourced from PubChem (CID 103981782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).