N-[1-(2-chlorophenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine

C18H21ClN2 — CID 86294717

IUPACN-[1-(2-chlorophenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine
SMILESCC(Nc1ccc2c(c1)CCNCC2)c1ccccc1Cl
InChIInChI=1S/C18H21ClN2/c1-13(17-4-2-3-5-18(17)19)21-16-7-6-14-8-10-20-11-9-15(14)12-16/h2-7,12-13,20-21H,8-11H2,1H3
InChIKeyJTCZIZCIBRIRNC-UHFFFAOYSA-N
MW300.83 g/mol
LogP4.20
Rot. Bonds3

About N-[1-(2-chlorophenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine

N-[1-(2-chlorophenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine (PubChem CID 86294717) has the molecular formula C18H21ClN2 and a molecular weight of 300.83 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine
PubChem CID86294717
Molecular FormulaC18H21ClN2
Molecular Weight300.83 g/mol
Exact Mass300.14
IUPAC NameN-[1-(2-chlorophenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine
SMILESCC(Nc1ccc2c(c1)CCNCC2)c1ccccc1Cl
InChIInChI=1S/C18H21ClN2/c1-13(17-4-2-3-5-18(17)19)21-16-7-6-14-8-10-20-11-9-15(14)12-16/h2-7,12-13,20-21H,8-11H2,1H3
InChIKeyJTCZIZCIBRIRNC-UHFFFAOYSA-N
XLogP4.20
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine?
The IUPAC name of N-[1-(2-chlorophenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine (CID 86294717) is N-[1-(2-chlorophenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine.
What is the SMILES notation for N-[1-(2-chlorophenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine?
The canonical SMILES for N-[1-(2-chlorophenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine is CC(Nc1ccc2c(c1)CCNCC2)c1ccccc1Cl.
What is the InChIKey of N-[1-(2-chlorophenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine?
The InChIKey is JTCZIZCIBRIRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2/c1-13(17-4-2-3-5-18(17)19)21-16-7-6-14-8-10-20-11-9-15(14)12-16/h2-7,12-13,20-21H,8-11H2,1H3.
What are the key properties of N-[1-(2-chlorophenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine?
N-[1-(2-chlorophenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine has a molecular weight of 300.83 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine is sourced from PubChem (CID 86294717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).