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

C17H17ClN2O — CID 106860424

IUPAC(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chloro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCc3ccc(N)cc3C2)c(Cl)c1
InChIInChI=1S/C17H17ClN2O/c1-11-2-5-15(16(18)8-11)17(21)20-7-6-12-3-4-14(19)9-13(12)10-20/h2-5,8-9H,6-7,10,19H2,1H3
InChIKeySLRUUXDNKOEIMZ-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.43
Rot. Bonds1

About (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chloro-4-methylphenyl)methanone

(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chloro-4-methylphenyl)methanone (PubChem CID 106860424) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chloro-4-methylphenyl)methanone.

Molecular Properties

Compound Name(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chloro-4-methylphenyl)methanone
PubChem CID106860424
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chloro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCc3ccc(N)cc3C2)c(Cl)c1
InChIInChI=1S/C17H17ClN2O/c1-11-2-5-15(16(18)8-11)17(21)20-7-6-12-3-4-14(19)9-13(12)10-20/h2-5,8-9H,6-7,10,19H2,1H3
InChIKeySLRUUXDNKOEIMZ-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)-(2-chloro-4-methylphenyl)methanone
CID 106862189
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chlorofuran-3-yl)methanone
CID 106683250
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3,6-dimethylpyridazin-4-yl)methanone
CID 104669275
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dihydroxyphenyl)methanone
CID 107721490
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 28707219
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-tert-butylphenyl)methanone
CID 28707230
2-(2-chloro-4-methylphenyl)-1,3-dihydroisoindol-5-amine
CID 43370216
(5-chloro-2-methylphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 115532907
methyl 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 68508040
(2-chloro-4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 885823
ethyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 168897909
(4-amino-2-chlorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 61220289

Frequently Asked Questions

What is the IUPAC name of (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chloro-4-methylphenyl)methanone?
The IUPAC name of (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chloro-4-methylphenyl)methanone (CID 106860424) is (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chloro-4-methylphenyl)methanone.
What is the SMILES notation for (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chloro-4-methylphenyl)methanone?
The canonical SMILES for (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chloro-4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCc3ccc(N)cc3C2)c(Cl)c1.
What is the InChIKey of (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chloro-4-methylphenyl)methanone?
The InChIKey is SLRUUXDNKOEIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c1-11-2-5-15(16(18)8-11)17(21)20-7-6-12-3-4-14(19)9-13(12)10-20/h2-5,8-9H,6-7,10,19H2,1H3.
What are the key properties of (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chloro-4-methylphenyl)methanone?
(7-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 (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chloro-4-methylphenyl)methanone is sourced from PubChem (CID 106860424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).