(3-amino-4-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone

C15H22N2O2 — CID 107403478

IUPAC(3-amino-4-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCCC(C)(O)CC2)cc1N
InChIInChI=1S/C15H22N2O2/c1-11-4-5-12(10-13(11)16)14(18)17-8-3-6-15(2,19)7-9-17/h4-5,10,19H,3,6-9,16H2,1-2H3
InChIKeySOVVLCVIYVCZMY-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.95
Rot. Bonds1

About (3-amino-4-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone

(3-amino-4-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone (PubChem CID 107403478) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is (3-amino-4-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-4-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
PubChem CID107403478
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name(3-amino-4-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCCC(C)(O)CC2)cc1N
InChIInChI=1S/C15H22N2O2/c1-11-4-5-12(10-13(11)16)14(18)17-8-3-6-15(2,19)7-9-17/h4-5,10,19H,3,6-9,16H2,1-2H3
InChIKeySOVVLCVIYVCZMY-UHFFFAOYSA-N
XLogP1.95
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3-amino-4-methylphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107452508
(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-4-pyridinyl)methanone
CID 107406591
(3,4-dimethoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406157
(3-chloro-4-hydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404892
(4-hydroxy-4-methylazepan-1-yl)-pyridazin-4-ylmethanone
CID 107405992
(4-hydroxy-4-methylazepan-1-yl)-(4-sulfanylphenyl)methanone
CID 107408930
[4-(aminomethyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107403497
(3-amino-4-methylphenyl)-(1,4-oxazepan-4-yl)methanone
CID 55151996
1,3-benzodioxol-5-yl-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406160
(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-sulfanylphenyl)methanone
CID 107408933
(3-aminophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81095901
(3-amino-4-methylphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 16789345

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
The IUPAC name of (3-amino-4-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone (CID 107403478) is (3-amino-4-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone.
What is the SMILES notation for (3-amino-4-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
The canonical SMILES for (3-amino-4-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone is Cc1ccc(C(=O)N2CCCC(C)(O)CC2)cc1N.
What is the InChIKey of (3-amino-4-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
The InChIKey is SOVVLCVIYVCZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-11-4-5-12(10-13(11)16)14(18)17-8-3-6-15(2,19)7-9-17/h4-5,10,19H,3,6-9,16H2,1-2H3.
What are the key properties of (3-amino-4-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
(3-amino-4-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone has a molecular weight of 262.35 g/mol, XLogP of 1.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone is sourced from PubChem (CID 107403478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).