(3-aminophenyl)-[(3R)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C17H18N2O — CID 124612184

IUPAC(3-aminophenyl)-[(3R)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESC[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(N)c1
InChIInChI=1S/C17H18N2O/c1-12-9-13-5-2-3-6-15(13)11-19(12)17(20)14-7-4-8-16(18)10-14/h2-8,10,12H,9,11,18H2,1H3/t12-/m1/s1
InChIKeyNYEHNVULQYJEIU-GFCCVEGCSA-N
MW266.34 g/mol
LogP2.86
Rot. Bonds1

About (3-aminophenyl)-[(3R)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(3-aminophenyl)-[(3R)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 124612184) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is (3-aminophenyl)-[(3R)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(3-aminophenyl)-[(3R)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID124612184
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name(3-aminophenyl)-[(3R)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESC[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(N)c1
InChIInChI=1S/C17H18N2O/c1-12-9-13-5-2-3-6-15(13)11-19(12)17(20)14-7-4-8-16(18)10-14/h2-8,10,12H,9,11,18H2,1H3/t12-/m1/s1
InChIKeyNYEHNVULQYJEIU-GFCCVEGCSA-N
XLogP2.86
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.86
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

[4-(aminomethyl)phenyl]-[(3R)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 141381510
1-methyl-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 174943551
(3-aminophenyl)-(2-methylpiperidin-1-yl)methanone;hydrochloride
CID 119676366
(3-aminophenyl)-(2,4-dimethylpiperazin-1-yl)methanone
CID 103814619
(3R)-2-[3-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 67667435
(3-aminophenyl)-(4-methylpiperidin-1-yl)methanone
CID 16778020
(3-aminophenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 16795093
(3-aminophenyl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119721832
(3-aminophenyl)-(3-benzyl-2-methylpyrrolidin-1-yl)methanone
CID 119806935
3-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyridazin-6-one
CID 110750155
(3-aminophenyl)-[2-(2-chlorophenyl)-5-methylmorpholin-4-yl]methanone;hydrochloride
CID 119784353
(3-aminophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 19842351

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-[(3R)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (3-aminophenyl)-[(3R)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 124612184) is (3-aminophenyl)-[(3R)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (3-aminophenyl)-[(3R)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (3-aminophenyl)-[(3R)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is C[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(N)c1.
What is the InChIKey of (3-aminophenyl)-[(3R)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is NYEHNVULQYJEIU-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18N2O/c1-12-9-13-5-2-3-6-15(13)11-19(12)17(20)14-7-4-8-16(18)10-14/h2-8,10,12H,9,11,18H2,1H3/t12-/m1/s1.
What are the key properties of (3-aminophenyl)-[(3R)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(3-aminophenyl)-[(3R)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 266.34 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-[(3R)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 124612184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).