(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone

C16H16N2O — CID 28707219

IUPAC(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
SMILESNc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2
InChIInChI=1S/C16H16N2O/c17-15-7-6-12-8-9-18(11-14(12)10-15)16(19)13-4-2-1-3-5-13/h1-7,10H,8-9,11,17H2
InChIKeyCQTBTRDYNDQWRD-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.47
Rot. Bonds1

About (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone

(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone (PubChem CID 28707219) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone.

Molecular Properties

Compound Name(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
PubChem CID28707219
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
SMILESNc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2
InChIInChI=1S/C16H16N2O/c17-15-7-6-12-8-9-18(11-14(12)10-15)16(19)13-4-2-1-3-5-13/h1-7,10H,8-9,11,17H2
InChIKeyCQTBTRDYNDQWRD-UHFFFAOYSA-N
XLogP2.47
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.47
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

(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-tert-butylphenyl)methanone
CID 28707230
(3-aminophenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 60962963
(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 168898310
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-fluoro-3-pyridinyl)methanone
CID 104785439
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dihydroxyphenyl)methanone
CID 107721490
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chloro-4-methylphenyl)methanone
CID 106860424
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chlorofuran-3-yl)methanone
CID 106683250
2-benzoyl-N-hydroxy-5-methyl-1,3,4,6-tetrahydro-2,5-benzodiazocine-8-carboxamide
CID 122439160
[7-(1-hydroxybutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 82175757
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3,6-dimethylpyridazin-4-yl)methanone
CID 104669275
2-(quinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 68580054

Frequently Asked Questions

What is the IUPAC name of (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone?
The IUPAC name of (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone (CID 28707219) is (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone.
What is the SMILES notation for (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone?
The canonical SMILES for (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone is Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2.
What is the InChIKey of (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone?
The InChIKey is CQTBTRDYNDQWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c17-15-7-6-12-8-9-18(11-14(12)10-15)16(19)13-4-2-1-3-5-13/h1-7,10H,8-9,11,17H2.
What are the key properties of (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone?
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone has a molecular weight of 252.32 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone is sourced from PubChem (CID 28707219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).