N-[(4-chlorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine

C13H21ClN2 — CID 80544192

IUPACN-[(4-chlorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine
SMILESCC(CCN)CN(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H21ClN2/c1-11(7-8-15)9-16(2)10-12-3-5-13(14)6-4-12/h3-6,11H,7-10,15H2,1-2H3
InChIKeyWXRHLYYKXALKNG-UHFFFAOYSA-N
MW240.78 g/mol
LogP2.76
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine

N-[(4-chlorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine (PubChem CID 80544192) has the molecular formula C13H21ClN2 and a molecular weight of 240.78 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine
PubChem CID80544192
Molecular FormulaC13H21ClN2
Molecular Weight240.78 g/mol
Exact Mass240.14
IUPAC NameN-[(4-chlorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine
SMILESCC(CCN)CN(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H21ClN2/c1-11(7-8-15)9-16(2)10-12-3-5-13(14)6-4-12/h3-6,11H,7-10,15H2,1-2H3
InChIKeyWXRHLYYKXALKNG-UHFFFAOYSA-N
XLogP2.76
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.78
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-fluoro-3-methylphenyl)methyl]-N,2-dimethylbutane-1,4-diamine
CID 115202640
N-[(4-chlorophenyl)methyl]-N,N',2-trimethylpropane-1,3-diamine
CID 62411299
N'-[(4-chlorophenyl)methyl]-N'-methyl-2-propylpropane-1,3-diamine
CID 65232695
N-(2,3-dihydro-1H-inden-5-ylmethyl)-N,2-dimethylbutane-1,4-diamine
CID 115202649
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethylbutane-1,4-diamine
CID 115202644
N-[(3-fluorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine
CID 80544158
3-[(4-chlorophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 60648042
N-[2-(4-fluorophenyl)ethyl]-N,2-dimethylbutane-1,4-diamine
CID 115202816
N,N'-bis[(4-chlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 10472232
N,2-dimethyl-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,4-diamine
CID 115202689
1-N-[(4-chlorophenyl)methyl]-3-methoxy-1-N-methylpropane-1,2-diamine
CID 81102122
N'-[(2,4-dichlorophenyl)methyl]-N',2-dimethylpropane-1,3-diamine
CID 115198677

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine (CID 80544192) is N-[(4-chlorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine is CC(CCN)CN(C)Cc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine?
The InChIKey is WXRHLYYKXALKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2/c1-11(7-8-15)9-16(2)10-12-3-5-13(14)6-4-12/h3-6,11H,7-10,15H2,1-2H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine?
N-[(4-chlorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine has a molecular weight of 240.78 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine is sourced from PubChem (CID 80544192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).