3-(2-aminophenyl)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)propan-1-one;hydrochloride

C19H27ClN2O — CID 120609700

IUPAC3-(2-aminophenyl)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)propan-1-one;hydrochloride
SMILESCl.Nc1ccccc1CCC(=O)N1CC2CC3CC(C2)CC1C3
InChIInChI=1S/C19H26N2O.ClH/c20-18-4-2-1-3-16(18)5-6-19(22)21-12-15-8-13-7-14(9-15)11-17(21)10-13;/h1-4,13-15,17H,5-12,20H2;1H
InChIKeyXGUWCCLHEJGFQS-UHFFFAOYSA-N
MW334.89 g/mol
LogP3.66
Rot. Bonds3

About 3-(2-aminophenyl)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)propan-1-one;hydrochloride

3-(2-aminophenyl)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)propan-1-one;hydrochloride (PubChem CID 120609700) has the molecular formula C19H27ClN2O and a molecular weight of 334.89 g/mol. Its IUPAC name is 3-(2-aminophenyl)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)propan-1-one;hydrochloride
PubChem CID120609700
Molecular FormulaC19H27ClN2O
Molecular Weight334.89 g/mol
Exact Mass334.18
IUPAC Name3-(2-aminophenyl)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)propan-1-one;hydrochloride
SMILESCl.Nc1ccccc1CCC(=O)N1CC2CC3CC(C2)CC1C3
InChIInChI=1S/C19H26N2O.ClH/c20-18-4-2-1-3-16(18)5-6-19(22)21-12-15-8-13-7-14(9-15)11-17(21)10-13;/h1-4,13-15,17H,5-12,20H2;1H
InChIKeyXGUWCCLHEJGFQS-UHFFFAOYSA-N
XLogP3.66
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.89
LogP ≤ 53.66
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-(2-ethyl-4-methylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 120610960
3-(2-aminophenyl)-1-(2-ethyl-4-methylpyrrolidin-1-yl)propan-1-one
CID 120610961
1-[3-(2-aminophenyl)propanoyl]-2-methylpiperidine-4-carboxylic acid
CID 107273458
3-(2-aminophenyl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 66369332
3-(2-aminophenyl)-1-(2-ethylpyrrolidin-1-yl)propan-1-one
CID 54885747
1-[3-(2-aminophenyl)propanoyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 120609404
3-(2-aminophenyl)-1-(2,3-dimethylpiperazin-1-yl)propan-1-one
CID 122081287
2-[3-(2-aminophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 120608241
3-(2-aminophenyl)-1-[(2S,5R)-5-methyl-2-(2-methylphenyl)morpholin-4-yl]propan-1-one
CID 125120344
3-(2-aminophenyl)-1-[4-(2-hydroxyethoxy)piperidin-1-yl]propan-1-one
CID 82015246
3-(2-aminophenyl)-1-(2-phenylazepan-1-yl)propan-1-one
CID 120609446
3-(2-aminophenyl)-1-(4-ethylpiperidin-1-yl)propan-1-one;hydrochloride
CID 120609548

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)propan-1-one;hydrochloride?
The IUPAC name of 3-(2-aminophenyl)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)propan-1-one;hydrochloride (CID 120609700) is 3-(2-aminophenyl)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)propan-1-one;hydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)propan-1-one;hydrochloride is Cl.Nc1ccccc1CCC(=O)N1CC2CC3CC(C2)CC1C3.
What is the InChIKey of 3-(2-aminophenyl)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)propan-1-one;hydrochloride?
The InChIKey is XGUWCCLHEJGFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O.ClH/c20-18-4-2-1-3-16(18)5-6-19(22)21-12-15-8-13-7-14(9-15)11-17(21)10-13;/h1-4,13-15,17H,5-12,20H2;1H.
What are the key properties of 3-(2-aminophenyl)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)propan-1-one;hydrochloride?
3-(2-aminophenyl)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)propan-1-one;hydrochloride has a molecular weight of 334.89 g/mol, XLogP of 3.66, 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-azatricyclo[4.3.1.13,8]undecan-4-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 120609700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).