1-N-[(4-chlorophenyl)methyl]-1-N,3-dimethylbutane-1,3-diamine

C13H21ClN2 — CID 64679520

IUPAC1-N-[(4-chlorophenyl)methyl]-1-N,3-dimethylbutane-1,3-diamine
SMILESCN(CCC(C)(C)N)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H21ClN2/c1-13(2,15)8-9-16(3)10-11-4-6-12(14)7-5-11/h4-7H,8-10,15H2,1-3H3
InChIKeyBJJCMBOZQIOOOD-UHFFFAOYSA-N
MW240.78 g/mol
LogP2.90
Rot. Bonds5

About 1-N-[(4-chlorophenyl)methyl]-1-N,3-dimethylbutane-1,3-diamine

1-N-[(4-chlorophenyl)methyl]-1-N,3-dimethylbutane-1,3-diamine (PubChem CID 64679520) has the molecular formula C13H21ClN2 and a molecular weight of 240.78 g/mol. Its IUPAC name is 1-N-[(4-chlorophenyl)methyl]-1-N,3-dimethylbutane-1,3-diamine.

Molecular Properties

Compound Name1-N-[(4-chlorophenyl)methyl]-1-N,3-dimethylbutane-1,3-diamine
PubChem CID64679520
Molecular FormulaC13H21ClN2
Molecular Weight240.78 g/mol
Exact Mass240.14
IUPAC Name1-N-[(4-chlorophenyl)methyl]-1-N,3-dimethylbutane-1,3-diamine
SMILESCN(CCC(C)(C)N)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H21ClN2/c1-13(2,15)8-9-16(3)10-11-4-6-12(14)7-5-11/h4-7H,8-10,15H2,1-3H3
InChIKeyBJJCMBOZQIOOOD-UHFFFAOYSA-N
XLogP2.90
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.78
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-chlorophenyl)methyl]-N,3,3-trimethylbutan-1-amine
CID 71037021
1-N-[(4-chlorophenyl)methyl]-1-N,2-dimethylpropane-1,2-diamine
CID 61414760
N,N'-bis[(4-chlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 10472232
1-N-[(4-chlorophenyl)methyl]-1-N,2-dimethylpentane-1,2-diamine
CID 61415050
1-N,3-dimethyl-1-N-(naphthalen-2-ylmethyl)butane-1,3-diamine
CID 115200753
3-chloro-N-[(4-chlorophenyl)methyl]-N-methylpropan-1-amine
CID 61414656
3-[(4-chlorophenyl)methyl-methylamino]-2,2-dimethylpropanal
CID 62278141
4-[(4-chlorophenyl)methyl-methylamino]butanamide
CID 14627807
1-N-[(4-fluoro-3-methylphenyl)methyl]-1-N,4-dimethylpentane-1,4-diamine
CID 115205387
N-tert-butyl-N'-[(4-chlorophenyl)methyl]-N'-methylbutane-1,4-diamine
CID 55069035
N'-[(4-chlorophenyl)methyl]-N'-methyl-N-(2-methylbutan-2-yl)ethane-1,2-diamine
CID 55088980
4-[(4-chlorophenyl)methyl-methylamino]-3,3-dimethylbutan-2-one
CID 66453591

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4-chlorophenyl)methyl]-1-N,3-dimethylbutane-1,3-diamine?
The IUPAC name of 1-N-[(4-chlorophenyl)methyl]-1-N,3-dimethylbutane-1,3-diamine (CID 64679520) is 1-N-[(4-chlorophenyl)methyl]-1-N,3-dimethylbutane-1,3-diamine.
What is the SMILES notation for 1-N-[(4-chlorophenyl)methyl]-1-N,3-dimethylbutane-1,3-diamine?
The canonical SMILES for 1-N-[(4-chlorophenyl)methyl]-1-N,3-dimethylbutane-1,3-diamine is CN(CCC(C)(C)N)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-N-[(4-chlorophenyl)methyl]-1-N,3-dimethylbutane-1,3-diamine?
The InChIKey is BJJCMBOZQIOOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2/c1-13(2,15)8-9-16(3)10-11-4-6-12(14)7-5-11/h4-7H,8-10,15H2,1-3H3.
What are the key properties of 1-N-[(4-chlorophenyl)methyl]-1-N,3-dimethylbutane-1,3-diamine?
1-N-[(4-chlorophenyl)methyl]-1-N,3-dimethylbutane-1,3-diamine has a molecular weight of 240.78 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-chlorophenyl)methyl]-1-N,3-dimethylbutane-1,3-diamine is sourced from PubChem (CID 64679520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).