(5-amino-2-methylphenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone

C18H26N2O — CID 61289860

IUPAC(5-amino-2-methylphenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
SMILESCc1ccc(N)cc1C(=O)N1CCC(C)C2CCCCC21
InChIInChI=1S/C18H26N2O/c1-12-7-8-14(19)11-16(12)18(21)20-10-9-13(2)15-5-3-4-6-17(15)20/h7-8,11,13,15,17H,3-6,9-10,19H2,1-2H3
InChIKeyPYMDFCJTPOIXEB-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.62
Rot. Bonds1

About (5-amino-2-methylphenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone

(5-amino-2-methylphenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone (PubChem CID 61289860) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is (5-amino-2-methylphenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name(5-amino-2-methylphenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
PubChem CID61289860
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name(5-amino-2-methylphenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
SMILESCc1ccc(N)cc1C(=O)N1CCC(C)C2CCCCC21
InChIInChI=1S/C18H26N2O/c1-12-7-8-14(19)11-16(12)18(21)20-10-9-13(2)15-5-3-4-6-17(15)20/h7-8,11,13,15,17H,3-6,9-10,19H2,1-2H3
InChIKeyPYMDFCJTPOIXEB-UHFFFAOYSA-N
XLogP3.62
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.62
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-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102777011
(4-amino-3-methylphenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
CID 60945512
(5-amino-2-methylphenyl)-(2,6-dimethylazepan-1-yl)methanone
CID 120634133
(5-amino-2-methylphenyl)-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone;hydrochloride
CID 120636748
4-(5-amino-2-methylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one;hydrochloride
CID 120628552
1-(5-amino-2-methylbenzoyl)-N-methylpiperidine-2-carboxamide;hydrochloride
CID 120622455
ethyl 1-(5-amino-2-methylbenzoyl)piperidine-2-carboxylate
CID 61290033
(5-amino-2-methylphenyl)-[2-(4-fluorophenyl)piperidin-1-yl]methanone;hydrochloride
CID 120637115
4-chloro-N,N-dimethyl-3-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzenesulfonamide
CID 55675965
[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-aminopyrazin-2-yl)methanone
CID 97092506
(5-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone;hydrochloride
CID 120626598
(5-amino-2-methylphenyl)-(3-methylmorpholin-4-yl)methanone;hydrochloride
CID 120623273

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-methylphenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone?
The IUPAC name of (5-amino-2-methylphenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone (CID 61289860) is (5-amino-2-methylphenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for (5-amino-2-methylphenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for (5-amino-2-methylphenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone is Cc1ccc(N)cc1C(=O)N1CCC(C)C2CCCCC21.
What is the InChIKey of (5-amino-2-methylphenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone?
The InChIKey is PYMDFCJTPOIXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-12-7-8-14(19)11-16(12)18(21)20-10-9-13(2)15-5-3-4-6-17(15)20/h7-8,11,13,15,17H,3-6,9-10,19H2,1-2H3.
What are the key properties of (5-amino-2-methylphenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone?
(5-amino-2-methylphenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone has a molecular weight of 286.42 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-methylphenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 61289860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).