N-[(2-chloro-4-methylphenyl)methyl]prop-2-yn-1-amine

C11H12ClN — CID 106862000

IUPACN-[(2-chloro-4-methylphenyl)methyl]prop-2-yn-1-amine
SMILESC#CCNCc1ccc(C)cc1Cl
InChIInChI=1S/C11H12ClN/c1-3-6-13-8-10-5-4-9(2)7-11(10)12/h1,4-5,7,13H,6,8H2,2H3
InChIKeyQUKDFJRINPJVMS-UHFFFAOYSA-N
MW193.68 g/mol
LogP2.37
Rot. Bonds3

About N-[(2-chloro-4-methylphenyl)methyl]prop-2-yn-1-amine

N-[(2-chloro-4-methylphenyl)methyl]prop-2-yn-1-amine (PubChem CID 106862000) has the molecular formula C11H12ClN and a molecular weight of 193.68 g/mol. Its IUPAC name is N-[(2-chloro-4-methylphenyl)methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-4-methylphenyl)methyl]prop-2-yn-1-amine
PubChem CID106862000
Molecular FormulaC11H12ClN
Molecular Weight193.68 g/mol
Exact Mass193.07
IUPAC NameN-[(2-chloro-4-methylphenyl)methyl]prop-2-yn-1-amine
SMILESC#CCNCc1ccc(C)cc1Cl
InChIInChI=1S/C11H12ClN/c1-3-6-13-8-10-5-4-9(2)7-11(10)12/h1,4-5,7,13H,6,8H2,2H3
InChIKeyQUKDFJRINPJVMS-UHFFFAOYSA-N
XLogP2.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.68
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[(2-chloro-4-methylphenyl)methyl]ethanamine
CID 106869920
1-(2-chloro-4-methylphenyl)-N-[(2-ethylphenyl)methyl]methanamine
CID 106862733
N'-[(2-chloro-4-methylphenyl)methyl]-N-methylpropane-1,3-diamine
CID 106861235
(2-chloro-4-methylphenyl)methylhydrazine
CID 106860884
2-[(2-chloro-4-methylphenyl)methylamino]acetic acid
CID 106865112
1-[(2-chloro-4-methylphenyl)methylamino]-2-methylpropan-2-ol
CID 106862762
1-(2-chloro-4-methylphenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 106862383
N-[(2-chloro-4-methylphenyl)methyl]decan-1-amine
CID 106862878
3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 106869881
4-[(2-chloro-4-methylphenyl)methylamino]butan-2-ol
CID 106862742
4-[[(2-chloro-4-methylphenyl)methylamino]methyl]phenol
CID 106863298
N-[(2-chloro-5-fluorophenyl)methyl]prop-2-yn-1-amine
CID 102615324

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-methylphenyl)methyl]prop-2-yn-1-amine?
The IUPAC name of N-[(2-chloro-4-methylphenyl)methyl]prop-2-yn-1-amine (CID 106862000) is N-[(2-chloro-4-methylphenyl)methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[(2-chloro-4-methylphenyl)methyl]prop-2-yn-1-amine?
The canonical SMILES for N-[(2-chloro-4-methylphenyl)methyl]prop-2-yn-1-amine is C#CCNCc1ccc(C)cc1Cl.
What is the InChIKey of N-[(2-chloro-4-methylphenyl)methyl]prop-2-yn-1-amine?
The InChIKey is QUKDFJRINPJVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN/c1-3-6-13-8-10-5-4-9(2)7-11(10)12/h1,4-5,7,13H,6,8H2,2H3.
What are the key properties of N-[(2-chloro-4-methylphenyl)methyl]prop-2-yn-1-amine?
N-[(2-chloro-4-methylphenyl)methyl]prop-2-yn-1-amine has a molecular weight of 193.68 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-methylphenyl)methyl]prop-2-yn-1-amine is sourced from PubChem (CID 106862000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).