(2S)-2-amino-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-1-one;hydrochloride

C13H19ClN2O — CID 119294288

IUPAC(2S)-2-amino-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-1-one;hydrochloride
SMILESC[C@H](N)C(=O)N1CCCCc2ccccc21.Cl
InChIInChI=1S/C13H18N2O.ClH/c1-10(14)13(16)15-9-5-4-7-11-6-2-3-8-12(11)15;/h2-3,6,8,10H,4-5,7,9,14H2,1H3;1H/t10-;/m0./s1
InChIKeyCDFYYHAQIUVWHN-PPHPATTJSA-N
MW254.76 g/mol
LogP2.12
Rot. Bonds1

About (2S)-2-amino-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-1-one;hydrochloride

(2S)-2-amino-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-1-one;hydrochloride (PubChem CID 119294288) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is (2S)-2-amino-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-1-one;hydrochloride
PubChem CID119294288
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name(2S)-2-amino-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-1-one;hydrochloride
SMILESC[C@H](N)C(=O)N1CCCCc2ccccc21.Cl
InChIInChI=1S/C13H18N2O.ClH/c1-10(14)13(16)15-9-5-4-7-11-6-2-3-8-12(11)15;/h2-3,6,8,10H,4-5,7,9,14H2,1H3;1H/t10-;/m0./s1
InChIKeyCDFYYHAQIUVWHN-PPHPATTJSA-N
XLogP2.12
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 20806588
2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)butanoic acid
CID 103498667
N'-hydroxy-2-methyl-3-oxo-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propanimidamide
CID 77069839
2-chloro-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 3271608
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]urea
CID 47097542
2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
CID 90953923
2-amino-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]propanamide;hydrochloride
CID 119302463
1-(2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylpropan-1-one
CID 42911822
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]carbamic acid
CID 70362593
2-(azepan-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 134062617
ethyl 3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxylate
CID 10376695
1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenoxypropan-1-one
CID 2904377

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-1-one;hydrochloride (CID 119294288) is (2S)-2-amino-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-1-one;hydrochloride is C[C@H](N)C(=O)N1CCCCc2ccccc21.Cl.
What is the InChIKey of (2S)-2-amino-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-1-one;hydrochloride?
The InChIKey is CDFYYHAQIUVWHN-PPHPATTJSA-N. The full InChI is InChI=1S/C13H18N2O.ClH/c1-10(14)13(16)15-9-5-4-7-11-6-2-3-8-12(11)15;/h2-3,6,8,10H,4-5,7,9,14H2,1H3;1H/t10-;/m0./s1.
What are the key properties of (2S)-2-amino-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-1-one;hydrochloride?
(2S)-2-amino-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-1-one;hydrochloride has a molecular weight of 254.76 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 119294288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).