3-(2-aminophenyl)-1-(4-tert-butylazepan-1-yl)propan-1-one

C19H30N2O — CID 120610844

IUPAC3-(2-aminophenyl)-1-(4-tert-butylazepan-1-yl)propan-1-one
SMILESCC(C)(C)C1CCCN(C(=O)CCc2ccccc2N)CC1
InChIInChI=1S/C19H30N2O/c1-19(2,3)16-8-6-13-21(14-12-16)18(22)11-10-15-7-4-5-9-17(15)20/h4-5,7,9,16H,6,8,10-14,20H2,1-3H3
InChIKeyITLSKMCXYQQGGP-UHFFFAOYSA-N
MW302.46 g/mol
LogP3.88
Rot. Bonds3

About 3-(2-aminophenyl)-1-(4-tert-butylazepan-1-yl)propan-1-one

3-(2-aminophenyl)-1-(4-tert-butylazepan-1-yl)propan-1-one (PubChem CID 120610844) has the molecular formula C19H30N2O and a molecular weight of 302.46 g/mol. Its IUPAC name is 3-(2-aminophenyl)-1-(4-tert-butylazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-aminophenyl)-1-(4-tert-butylazepan-1-yl)propan-1-one
PubChem CID120610844
Molecular FormulaC19H30N2O
Molecular Weight302.46 g/mol
Exact Mass302.24
IUPAC Name3-(2-aminophenyl)-1-(4-tert-butylazepan-1-yl)propan-1-one
SMILESCC(C)(C)C1CCCN(C(=O)CCc2ccccc2N)CC1
InChIInChI=1S/C19H30N2O/c1-19(2,3)16-8-6-13-21(14-12-16)18(22)11-10-15-7-4-5-9-17(15)20/h4-5,7,9,16H,6,8,10-14,20H2,1-3H3
InChIKeyITLSKMCXYQQGGP-UHFFFAOYSA-N
XLogP3.88
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.88
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

3-(2-aminophenyl)-1-(4-methylazepan-1-yl)propan-1-one
CID 63625999
3-(2-aminophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one
CID 120609365
3-(2-aminophenyl)-1-(4-ethylpiperidin-1-yl)propan-1-one;hydrochloride
CID 120609548
3-(2-aminophenyl)-1-(4,4-dimethylazepan-1-yl)propan-1-one
CID 65282012
3-amino-1-(4-tert-butylazepan-1-yl)propan-1-one;hydrochloride
CID 119326035
1-[4-[3-(2-aminophenyl)propanoyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 120609476
3-(2-aminophenyl)-1-(4-ethenylpiperidin-1-yl)propan-1-one
CID 120610694
3-(2-aminophenyl)-1-[4-(4-methylphenoxy)piperidin-1-yl]propan-1-one
CID 120609194
1-[3-(2-aminophenyl)propanoyl]-N-methylpiperidine-3-carboxamide
CID 103197591
3-(2-aminophenyl)-1-(3-propylpiperidin-1-yl)propan-1-one;hydrochloride
CID 120611447
3-(2-aminophenyl)-1-[3-(2-methylpropyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 120611457
3-(2-aminophenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]propan-1-one
CID 120612625

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-1-(4-tert-butylazepan-1-yl)propan-1-one?
The IUPAC name of 3-(2-aminophenyl)-1-(4-tert-butylazepan-1-yl)propan-1-one (CID 120610844) is 3-(2-aminophenyl)-1-(4-tert-butylazepan-1-yl)propan-1-one.
What is the SMILES notation for 3-(2-aminophenyl)-1-(4-tert-butylazepan-1-yl)propan-1-one?
The canonical SMILES for 3-(2-aminophenyl)-1-(4-tert-butylazepan-1-yl)propan-1-one is CC(C)(C)C1CCCN(C(=O)CCc2ccccc2N)CC1.
What is the InChIKey of 3-(2-aminophenyl)-1-(4-tert-butylazepan-1-yl)propan-1-one?
The InChIKey is ITLSKMCXYQQGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O/c1-19(2,3)16-8-6-13-21(14-12-16)18(22)11-10-15-7-4-5-9-17(15)20/h4-5,7,9,16H,6,8,10-14,20H2,1-3H3.
What are the key properties of 3-(2-aminophenyl)-1-(4-tert-butylazepan-1-yl)propan-1-one?
3-(2-aminophenyl)-1-(4-tert-butylazepan-1-yl)propan-1-one has a molecular weight of 302.46 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-1-(4-tert-butylazepan-1-yl)propan-1-one is sourced from PubChem (CID 120610844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).