(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chloro-4-methylphenyl)methanone

C17H17ClN2O — CID 106862189

IUPAC(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chloro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCc3c(N)cccc3C2)c(Cl)c1
InChIInChI=1S/C17H17ClN2O/c1-11-5-6-14(15(18)9-11)17(21)20-8-7-13-12(10-20)3-2-4-16(13)19/h2-6,9H,7-8,10,19H2,1H3
InChIKeyRUZLHIJFOAGTHO-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.43
Rot. Bonds1

About (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chloro-4-methylphenyl)methanone

(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chloro-4-methylphenyl)methanone (PubChem CID 106862189) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chloro-4-methylphenyl)methanone.

Molecular Properties

Compound Name(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chloro-4-methylphenyl)methanone
PubChem CID106862189
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chloro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCc3c(N)cccc3C2)c(Cl)c1
InChIInChI=1S/C17H17ClN2O/c1-11-5-6-14(15(18)9-11)17(21)20-8-7-13-12(10-20)3-2-4-16(13)19/h2-6,9H,7-8,10,19H2,1H3
InChIKeyRUZLHIJFOAGTHO-UHFFFAOYSA-N
XLogP3.43
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.43
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

(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3-chloro-4-pyridinyl)methanone
CID 66483208
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chloro-4-methylphenyl)methanone
CID 106860424
(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dichlorothiophen-3-yl)methanone
CID 107963575
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-2-chlorophenyl)methanone
CID 114522888
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone
CID 114523312
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-chloro-3-methylphenyl)methanone
CID 114523396
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-hydroxy-2-methylphenyl)methanone
CID 107672290
(3-amino-2-chlorophenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 115930372
(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
CID 89130164
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3-bromo-2-chlorophenyl)methanone
CID 114522724
(2-chloro-4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 885823
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-hydroxyphenyl)methanone
CID 114523200

Frequently Asked Questions

What is the IUPAC name of (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chloro-4-methylphenyl)methanone?
The IUPAC name of (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chloro-4-methylphenyl)methanone (CID 106862189) is (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chloro-4-methylphenyl)methanone.
What is the SMILES notation for (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chloro-4-methylphenyl)methanone?
The canonical SMILES for (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chloro-4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCc3c(N)cccc3C2)c(Cl)c1.
What is the InChIKey of (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chloro-4-methylphenyl)methanone?
The InChIKey is RUZLHIJFOAGTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c1-11-5-6-14(15(18)9-11)17(21)20-8-7-13-12(10-20)3-2-4-16(13)19/h2-6,9H,7-8,10,19H2,1H3.
What are the key properties of (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chloro-4-methylphenyl)methanone?
(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chloro-4-methylphenyl)methanone has a molecular weight of 300.79 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chloro-4-methylphenyl)methanone is sourced from PubChem (CID 106862189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).