1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,2-diamine

C12H19ClN2 — CID 61416986

IUPAC1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,2-diamine
SMILESCCC(N)CN(C)Cc1cccc(Cl)c1
InChIInChI=1S/C12H19ClN2/c1-3-12(14)9-15(2)8-10-5-4-6-11(13)7-10/h4-7,12H,3,8-9,14H2,1-2H3
InChIKeyIASXYWPFGLMTNE-UHFFFAOYSA-N
MW226.75 g/mol
LogP2.51
Rot. Bonds5

About 1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,2-diamine

1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,2-diamine (PubChem CID 61416986) has the molecular formula C12H19ClN2 and a molecular weight of 226.75 g/mol. Its IUPAC name is 1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,2-diamine
PubChem CID61416986
Molecular FormulaC12H19ClN2
Molecular Weight226.75 g/mol
Exact Mass226.12
IUPAC Name1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,2-diamine
SMILESCCC(N)CN(C)Cc1cccc(Cl)c1
InChIInChI=1S/C12H19ClN2/c1-3-12(14)9-15(2)8-10-5-4-6-11(13)7-10/h4-7,12H,3,8-9,14H2,1-2H3
InChIKeyIASXYWPFGLMTNE-UHFFFAOYSA-N
XLogP2.51
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-[(3-chlorophenyl)methyl-methylamino]butan-2-ol
CID 111487359
1-N-[(3-chlorophenyl)methyl]-1-N,3-dimethylbutane-1,2-diamine
CID 61417455
N'-[(3-chlorophenyl)methyl]-N'-methyl-2-propylpropane-1,3-diamine
CID 65232580
1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,3-diamine;dihydrochloride
CID 50988303
1-N-[(3-chlorophenyl)methyl]-1-N,2,2-trimethylbutane-1,3-diamine
CID 66452340
2-N-[(3-chlorophenyl)methyl]-2-N-methylbutane-1,2-diamine
CID 61413099
1-N-[(3-chlorophenyl)methyl]-2-ethyl-1-N-methylbutane-1,2-diamine
CID 79812657
2-bromo-N-[(3-chlorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine
CID 80690565
3-[(3-chlorophenyl)methyl-methylamino]-2-methylpropanimidamide
CID 61417021
N-[(3-chlorophenyl)methyl]-N',N'-diethyl-N-methylethane-1,2-diamine
CID 784062
4-[(3-chlorophenyl)methyl-methylamino]-3-hydroxybutanoic acid
CID 82776807
1-N-methyl-1-N-(thiophen-2-ylmethyl)butane-1,2-diamine
CID 43649767

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,2-diamine?
The IUPAC name of 1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,2-diamine (CID 61416986) is 1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,2-diamine.
What is the SMILES notation for 1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,2-diamine?
The canonical SMILES for 1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,2-diamine is CCC(N)CN(C)Cc1cccc(Cl)c1.
What is the InChIKey of 1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,2-diamine?
The InChIKey is IASXYWPFGLMTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2/c1-3-12(14)9-15(2)8-10-5-4-6-11(13)7-10/h4-7,12H,3,8-9,14H2,1-2H3.
What are the key properties of 1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,2-diamine?
1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,2-diamine has a molecular weight of 226.75 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,2-diamine is sourced from PubChem (CID 61416986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).