N-[(2-chlorophenyl)methyl]-N-methylpent-4-yn-1-amine

C13H16ClN — CID 115872604

IUPACN-[(2-chlorophenyl)methyl]-N-methylpent-4-yn-1-amine
SMILESC#CCCCN(C)Cc1ccccc1Cl
InChIInChI=1S/C13H16ClN/c1-3-4-7-10-15(2)11-12-8-5-6-9-13(12)14/h1,5-6,8-9H,4,7,10-11H2,2H3
InChIKeyWNGOZEGDJFGGFA-UHFFFAOYSA-N
MW221.73 g/mol
LogP3.19
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-N-methylpent-4-yn-1-amine

N-[(2-chlorophenyl)methyl]-N-methylpent-4-yn-1-amine (PubChem CID 115872604) has the molecular formula C13H16ClN and a molecular weight of 221.73 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N-methylpent-4-yn-1-amine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N-methylpent-4-yn-1-amine
PubChem CID115872604
Molecular FormulaC13H16ClN
Molecular Weight221.73 g/mol
Exact Mass221.10
IUPAC NameN-[(2-chlorophenyl)methyl]-N-methylpent-4-yn-1-amine
SMILESC#CCCCN(C)Cc1ccccc1Cl
InChIInChI=1S/C13H16ClN/c1-3-4-7-10-15(2)11-12-8-5-6-9-13(12)14/h1,5-6,8-9H,4,7,10-11H2,2H3
InChIKeyWNGOZEGDJFGGFA-UHFFFAOYSA-N
XLogP3.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.73
LogP ≤ 53.19
H-Bond Donors ≤ 50
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

5-[(2-chlorophenyl)methyl-methylamino]pentanenitrile
CID 60692186
N'-[(2-chlorophenyl)methyl]-N'-methylpropane-1,3-diamine
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5-chloro-N-[(2-chlorophenyl)methyl]-N-methylpentan-1-amine
CID 61416820
1-(2-chlorophenyl)-N-[(2-chlorophenyl)methyl]-N-methylmethanamine
CID 71304139
N'-[(2-chlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
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N'-[(2-chlorophenyl)methyl]-N'-methyl-N-propan-2-ylbutane-1,4-diamine
CID 61417488
N'-[(2-chlorophenyl)methyl]-N-ethyl-N'-methylpentane-1,5-diamine
CID 62412963
4-[(2-chlorophenyl)methyl-methylamino]-1-thiophen-2-ylbutan-1-one
CID 60692201
2-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]phenyl]acetic acid
CID 115462653
1-[(2-chlorophenyl)methyl-methylamino]-4,4-dimethylpentan-3-one
CID 55098471
2-(2-chloroethoxy)-N-[(2-chlorophenyl)methyl]-N-methylethanamine
CID 63666306
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CID 60646435

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N-methylpent-4-yn-1-amine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N-methylpent-4-yn-1-amine (CID 115872604) is N-[(2-chlorophenyl)methyl]-N-methylpent-4-yn-1-amine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N-methylpent-4-yn-1-amine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N-methylpent-4-yn-1-amine is C#CCCCN(C)Cc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N-methylpent-4-yn-1-amine?
The InChIKey is WNGOZEGDJFGGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN/c1-3-4-7-10-15(2)11-12-8-5-6-9-13(12)14/h1,5-6,8-9H,4,7,10-11H2,2H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-N-methylpent-4-yn-1-amine?
N-[(2-chlorophenyl)methyl]-N-methylpent-4-yn-1-amine has a molecular weight of 221.73 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N-methylpent-4-yn-1-amine is sourced from PubChem (CID 115872604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).