N-[1-[3-(aminomethyl)phenyl]ethyl]-2-chloroacetamide

C11H15ClN2O — CID 165440691

IUPACN-[1-[3-(aminomethyl)phenyl]ethyl]-2-chloroacetamide
SMILESCC(NC(=O)CCl)c1cccc(CN)c1
InChIInChI=1S/C11H15ClN2O/c1-8(14-11(15)6-12)10-4-2-3-9(5-10)7-13/h2-5,8H,6-7,13H2,1H3,(H,14,15)
InChIKeyPTKJQQBEBWVXAZ-UHFFFAOYSA-N
MW226.71 g/mol
LogP1.56
Rot. Bonds4

About N-[1-[3-(aminomethyl)phenyl]ethyl]-2-chloroacetamide

N-[1-[3-(aminomethyl)phenyl]ethyl]-2-chloroacetamide (PubChem CID 165440691) has the molecular formula C11H15ClN2O and a molecular weight of 226.71 g/mol. Its IUPAC name is N-[1-[3-(aminomethyl)phenyl]ethyl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[1-[3-(aminomethyl)phenyl]ethyl]-2-chloroacetamide
PubChem CID165440691
Molecular FormulaC11H15ClN2O
Molecular Weight226.71 g/mol
Exact Mass226.09
IUPAC NameN-[1-[3-(aminomethyl)phenyl]ethyl]-2-chloroacetamide
SMILESCC(NC(=O)CCl)c1cccc(CN)c1
InChIInChI=1S/C11H15ClN2O/c1-8(14-11(15)6-12)10-4-2-3-9(5-10)7-13/h2-5,8H,6-7,13H2,1H3,(H,14,15)
InChIKeyPTKJQQBEBWVXAZ-UHFFFAOYSA-N
XLogP1.56
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.71
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 3764710
2-[4-(aminomethyl)phenyl]-N-[(1R)-1-phenylethyl]acetamide
CID 107863936
2-amino-N-[(1S)-1-(3-methylphenyl)ethyl]acetamide
CID 81360481
3-amino-N-[(1R)-1-(3-methylphenyl)ethyl]propanamide
CID 81360634
(3-propan-2-ylphenyl)methanamine
CID 21085835
N-[1-(3-aminophenyl)ethyl]-2-(3-chlorophenyl)acetamide
CID 62504759
2-chloro-N-[(1S)-1-(4-hydroxyphenyl)ethyl]acetamide
CID 141483840
3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propanamide
CID 81361298
4-amino-N-[1-(3-chlorophenyl)ethyl]-3-methylbutanamide
CID 81086824
N-[(1S)-1-(3-bromophenyl)ethyl]-2-phenylacetamide
CID 28558064
4-(aminomethyl)-N-[(1R)-1-(3-fluorophenyl)ethyl]benzamide
CID 81366240
3-amino-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 54862606

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(aminomethyl)phenyl]ethyl]-2-chloroacetamide?
The IUPAC name of N-[1-[3-(aminomethyl)phenyl]ethyl]-2-chloroacetamide (CID 165440691) is N-[1-[3-(aminomethyl)phenyl]ethyl]-2-chloroacetamide.
What is the SMILES notation for N-[1-[3-(aminomethyl)phenyl]ethyl]-2-chloroacetamide?
The canonical SMILES for N-[1-[3-(aminomethyl)phenyl]ethyl]-2-chloroacetamide is CC(NC(=O)CCl)c1cccc(CN)c1.
What is the InChIKey of N-[1-[3-(aminomethyl)phenyl]ethyl]-2-chloroacetamide?
The InChIKey is PTKJQQBEBWVXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O/c1-8(14-11(15)6-12)10-4-2-3-9(5-10)7-13/h2-5,8H,6-7,13H2,1H3,(H,14,15).
What are the key properties of N-[1-[3-(aminomethyl)phenyl]ethyl]-2-chloroacetamide?
N-[1-[3-(aminomethyl)phenyl]ethyl]-2-chloroacetamide has a molecular weight of 226.71 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(aminomethyl)phenyl]ethyl]-2-chloroacetamide is sourced from PubChem (CID 165440691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).