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

C12H14ClN — CID 104854390

IUPACN-[(4-chloro-2-methylphenyl)methyl]but-2-yn-1-amine
SMILESCC#CCNCc1ccc(Cl)cc1C
InChIInChI=1S/C12H14ClN/c1-3-4-7-14-9-11-5-6-12(13)8-10(11)2/h5-6,8,14H,7,9H2,1-2H3
InChIKeyBMHBJLPPWFAXOG-UHFFFAOYSA-N
MW207.70 g/mol
LogP2.76
Rot. Bonds3

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

N-[(4-chloro-2-methylphenyl)methyl]but-2-yn-1-amine (PubChem CID 104854390) has the molecular formula C12H14ClN and a molecular weight of 207.70 g/mol. Its IUPAC name is N-[(4-chloro-2-methylphenyl)methyl]but-2-yn-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-2-methylphenyl)methyl]but-2-yn-1-amine
PubChem CID104854390
Molecular FormulaC12H14ClN
Molecular Weight207.70 g/mol
Exact Mass207.08
IUPAC NameN-[(4-chloro-2-methylphenyl)methyl]but-2-yn-1-amine
SMILESCC#CCNCc1ccc(Cl)cc1C
InChIInChI=1S/C12H14ClN/c1-3-4-7-14-9-11-5-6-12(13)8-10(11)2/h5-6,8,14H,7,9H2,1-2H3
InChIKeyBMHBJLPPWFAXOG-UHFFFAOYSA-N
XLogP2.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 52.76
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

1-(4-chloro-2-methylphenyl)-N-[(2-methylphenyl)methyl]methanamine
CID 104853852
N-[(2-fluoro-5-methylphenyl)methyl]but-2-yn-1-amine
CID 115866443
(4-chloro-2-methylphenyl)methylcarbamic acid
CID 68522575
1-[(4-chloro-2-methylphenyl)methylamino]-2-methylpropan-2-ol
CID 104854183
N-[(2,4-dichlorophenyl)methyl]pent-3-yn-1-amine
CID 115978431
N-[(4-chloro-2-methylphenyl)methyl]-1-cyclopropylmethanamine
CID 104853922
3-[(4-chloro-2-methylphenyl)methylamino]propan-1-ol
CID 104853816
N-[(2-bromophenyl)methyl]-1-(4-chloro-2-methylphenyl)methanamine
CID 114075412
N-[(4-chloro-2-methylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 104854071
1-(4-chloro-2-methylphenyl)-N-[[2-(methoxymethyl)phenyl]methyl]methanamine
CID 104853900
N-[(4-chloro-2-methylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 106427292
3-[(4-chloro-2-methylphenyl)methylamino]propane-1-sulfonamide
CID 114075417

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-methylphenyl)methyl]but-2-yn-1-amine?
The IUPAC name of N-[(4-chloro-2-methylphenyl)methyl]but-2-yn-1-amine (CID 104854390) is N-[(4-chloro-2-methylphenyl)methyl]but-2-yn-1-amine.
What is the SMILES notation for N-[(4-chloro-2-methylphenyl)methyl]but-2-yn-1-amine?
The canonical SMILES for N-[(4-chloro-2-methylphenyl)methyl]but-2-yn-1-amine is CC#CCNCc1ccc(Cl)cc1C.
What is the InChIKey of N-[(4-chloro-2-methylphenyl)methyl]but-2-yn-1-amine?
The InChIKey is BMHBJLPPWFAXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN/c1-3-4-7-14-9-11-5-6-12(13)8-10(11)2/h5-6,8,14H,7,9H2,1-2H3.
What are the key properties of N-[(4-chloro-2-methylphenyl)methyl]but-2-yn-1-amine?
N-[(4-chloro-2-methylphenyl)methyl]but-2-yn-1-amine has a molecular weight of 207.70 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-methylphenyl)methyl]but-2-yn-1-amine is sourced from PubChem (CID 104854390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).