(5-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone;hydrochloride

C15H23ClN2O — CID 120626598

IUPAC(5-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone;hydrochloride
SMILESCc1ccc(N)cc1C(=O)N1CCCC(C)CC1.Cl
InChIInChI=1S/C15H22N2O.ClH/c1-11-4-3-8-17(9-7-11)15(18)14-10-13(16)6-5-12(14)2;/h5-6,10-11H,3-4,7-9,16H2,1-2H3;1H
InChIKeyZEMSKHDAGQPIQG-UHFFFAOYSA-N
MW282.81 g/mol
LogP3.26
Rot. Bonds1

About (5-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone;hydrochloride

(5-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone;hydrochloride (PubChem CID 120626598) has the molecular formula C15H23ClN2O and a molecular weight of 282.81 g/mol. Its IUPAC name is (5-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(5-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone;hydrochloride
PubChem CID120626598
Molecular FormulaC15H23ClN2O
Molecular Weight282.81 g/mol
Exact Mass282.15
IUPAC Name(5-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone;hydrochloride
SMILESCc1ccc(N)cc1C(=O)N1CCCC(C)CC1.Cl
InChIInChI=1S/C15H22N2O.ClH/c1-11-4-3-8-17(9-7-11)15(18)14-10-13(16)6-5-12(14)2;/h5-6,10-11H,3-4,7-9,16H2,1-2H3;1H
InChIKeyZEMSKHDAGQPIQG-UHFFFAOYSA-N
XLogP3.26
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 53.26
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)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 120641373
(5-amino-2-methylphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103504921
(5-amino-2-methylphenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone;hydrochloride
CID 120632356
[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(4-methylazepan-1-yl)methanone
CID 65311058
N-[1-(5-amino-2-methylbenzoyl)piperidin-4-yl]-2-methylpropanamide
CID 120623742
(5-amino-2-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 63168605
(5-amino-2-methylphenyl)-[4-(diethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 120642745
(5-amino-2-methylphenyl)-[3-(2-methylpropyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 120632288
(3-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone
CID 55247851
[4-(5-amino-2-methylbenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 120622945
4-methyl-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 60635809
(4-amino-2-cyclopropylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 170995559

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone;hydrochloride?
The IUPAC name of (5-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone;hydrochloride (CID 120626598) is (5-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone;hydrochloride.
What is the SMILES notation for (5-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone;hydrochloride?
The canonical SMILES for (5-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone;hydrochloride is Cc1ccc(N)cc1C(=O)N1CCCC(C)CC1.Cl.
What is the InChIKey of (5-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone;hydrochloride?
The InChIKey is ZEMSKHDAGQPIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O.ClH/c1-11-4-3-8-17(9-7-11)15(18)14-10-13(16)6-5-12(14)2;/h5-6,10-11H,3-4,7-9,16H2,1-2H3;1H.
What are the key properties of (5-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone;hydrochloride?
(5-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone;hydrochloride has a molecular weight of 282.81 g/mol, XLogP of 3.26, 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-methylazepan-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120626598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).