1-[5-(2-aminoethyl)-9-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone

C14H19ClN2O — CID 82625126

IUPAC1-[5-(2-aminoethyl)-9-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
SMILESCC(=O)N1CCCC(CCN)c2cccc(Cl)c21
InChIInChI=1S/C14H19ClN2O/c1-10(18)17-9-3-4-11(7-8-16)12-5-2-6-13(15)14(12)17/h2,5-6,11H,3-4,7-9,16H2,1H3
InChIKeyXFIAPNXQQKZAIE-UHFFFAOYSA-N
MW266.77 g/mol
LogP2.92
Rot. Bonds2

About 1-[5-(2-aminoethyl)-9-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone

1-[5-(2-aminoethyl)-9-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone (PubChem CID 82625126) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is 1-[5-(2-aminoethyl)-9-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2-aminoethyl)-9-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
PubChem CID82625126
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name1-[5-(2-aminoethyl)-9-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
SMILESCC(=O)N1CCCC(CCN)c2cccc(Cl)c21
InChIInChI=1S/C14H19ClN2O/c1-10(18)17-9-3-4-11(7-8-16)12-5-2-6-13(15)14(12)17/h2,5-6,11H,3-4,7-9,16H2,1H3
InChIKeyXFIAPNXQQKZAIE-UHFFFAOYSA-N
XLogP2.92
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-acetyl-9-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl)acetic acid
CID 82624858
N-[2-(1-acetyl-7-chloro-2,3-dihydroindol-3-yl)ethyl]-N-methylacetamide
CID 146162191
1-[5-(2-aminoethyl)-9-methoxy-6-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
CID 82626413
1-[5-(2-aminoethyl)-7-ethoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
CID 82626412
2-(9-chloro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl)ethanamine
CID 82391727
1-acetyl-9-chloro-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid
CID 82625256
2-(5,8-dichloro-1-methyl-3,4-dihydro-2H-quinolin-4-yl)ethanamine
CID 82623732
[2-(2-aminoethyl)piperidin-1-yl]-(3-chloro-2-methylphenyl)methanone
CID 107098180
1-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]propan-1-one
CID 63235471
1-(4,8-dimethyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 128707688
ethyl 8-chloro-1-methyl-3,4-dihydro-2H-quinoline-4-carboxylate
CID 170903403
3-chloro-2-[2-(2-methoxyethyl)piperidin-1-yl]aniline
CID 163241524

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-aminoethyl)-9-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?
The IUPAC name of 1-[5-(2-aminoethyl)-9-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone (CID 82625126) is 1-[5-(2-aminoethyl)-9-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone.
What is the SMILES notation for 1-[5-(2-aminoethyl)-9-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?
The canonical SMILES for 1-[5-(2-aminoethyl)-9-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone is CC(=O)N1CCCC(CCN)c2cccc(Cl)c21.
What is the InChIKey of 1-[5-(2-aminoethyl)-9-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?
The InChIKey is XFIAPNXQQKZAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O/c1-10(18)17-9-3-4-11(7-8-16)12-5-2-6-13(15)14(12)17/h2,5-6,11H,3-4,7-9,16H2,1H3.
What are the key properties of 1-[5-(2-aminoethyl)-9-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?
1-[5-(2-aminoethyl)-9-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone has a molecular weight of 266.77 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-aminoethyl)-9-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone is sourced from PubChem (CID 82625126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).