N'-[(2-chloro-4-methylphenyl)methyl]-N-methylpropane-1,3-diamine

C12H19ClN2 — CID 106861235

IUPACN'-[(2-chloro-4-methylphenyl)methyl]-N-methylpropane-1,3-diamine
SMILESCNCCCNCc1ccc(C)cc1Cl
InChIInChI=1S/C12H19ClN2/c1-10-4-5-11(12(13)8-10)9-15-7-3-6-14-2/h4-5,8,14-15H,3,6-7,9H2,1-2H3
InChIKeyUBVPBODAJARIQL-UHFFFAOYSA-N
MW226.75 g/mol
LogP2.35
Rot. Bonds6

About N'-[(2-chloro-4-methylphenyl)methyl]-N-methylpropane-1,3-diamine

N'-[(2-chloro-4-methylphenyl)methyl]-N-methylpropane-1,3-diamine (PubChem CID 106861235) has the molecular formula C12H19ClN2 and a molecular weight of 226.75 g/mol. Its IUPAC name is N'-[(2-chloro-4-methylphenyl)methyl]-N-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(2-chloro-4-methylphenyl)methyl]-N-methylpropane-1,3-diamine
PubChem CID106861235
Molecular FormulaC12H19ClN2
Molecular Weight226.75 g/mol
Exact Mass226.12
IUPAC NameN'-[(2-chloro-4-methylphenyl)methyl]-N-methylpropane-1,3-diamine
SMILESCNCCCNCc1ccc(C)cc1Cl
InChIInChI=1S/C12H19ClN2/c1-10-4-5-11(12(13)8-10)9-15-7-3-6-14-2/h4-5,8,14-15H,3,6-7,9H2,1-2H3
InChIKeyUBVPBODAJARIQL-UHFFFAOYSA-N
XLogP2.35
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-4-methylphenyl)methyl]decan-1-amine
CID 106862878
2-bromo-N-[(2-chloro-4-methylphenyl)methyl]ethanamine
CID 106869920
4-[(2-chloro-4-methylphenyl)methylamino]butanamide
CID 106862371
2-[3-[(2-chloro-4-methylphenyl)methylamino]propoxy]ethanol
CID 106309804
N-[(2-chloro-4-methylphenyl)methyl]prop-2-yn-1-amine
CID 106862000
4-[(2-chloro-4-methylphenyl)methylamino]butan-2-ol
CID 106862742
1-(2-chloro-4-methylphenyl)-N-[(2-ethylphenyl)methyl]methanamine
CID 106862733
N-[2-[(2-chloro-4-methylphenyl)methylamino]ethyl]methanesulfonamide
CID 106862330
N-[(2-chloro-4-methylphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 106863309
(2-chloro-4-methylphenyl)methylhydrazine
CID 106860884
2-[(2-chloro-4-methylphenyl)methylamino]acetic acid
CID 106865112
1-(2-chloro-4-methylphenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 106862383

Frequently Asked Questions

What is the IUPAC name of N'-[(2-chloro-4-methylphenyl)methyl]-N-methylpropane-1,3-diamine?
The IUPAC name of N'-[(2-chloro-4-methylphenyl)methyl]-N-methylpropane-1,3-diamine (CID 106861235) is N'-[(2-chloro-4-methylphenyl)methyl]-N-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[(2-chloro-4-methylphenyl)methyl]-N-methylpropane-1,3-diamine?
The canonical SMILES for N'-[(2-chloro-4-methylphenyl)methyl]-N-methylpropane-1,3-diamine is CNCCCNCc1ccc(C)cc1Cl.
What is the InChIKey of N'-[(2-chloro-4-methylphenyl)methyl]-N-methylpropane-1,3-diamine?
The InChIKey is UBVPBODAJARIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2/c1-10-4-5-11(12(13)8-10)9-15-7-3-6-14-2/h4-5,8,14-15H,3,6-7,9H2,1-2H3.
What are the key properties of N'-[(2-chloro-4-methylphenyl)methyl]-N-methylpropane-1,3-diamine?
N'-[(2-chloro-4-methylphenyl)methyl]-N-methylpropane-1,3-diamine has a molecular weight of 226.75 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-chloro-4-methylphenyl)methyl]-N-methylpropane-1,3-diamine is sourced from PubChem (CID 106861235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).