1-chloro-N,N'-dimethylpropane-1,3-diamine

C5H13ClN2 — CID 54309044

IUPAC1-chloro-N,N'-dimethylpropane-1,3-diamine
SMILESCNCCC(Cl)NC
InChIInChI=1S/C5H13ClN2/c1-7-4-3-5(6)8-2/h5,7-8H,3-4H2,1-2H3
InChIKeySJPCKNGBVSKXNZ-UHFFFAOYSA-N
MW136.63 g/mol
LogP0.38
Rot. Bonds4

About 1-chloro-N,N'-dimethylpropane-1,3-diamine

1-chloro-N,N'-dimethylpropane-1,3-diamine (PubChem CID 54309044) has the molecular formula C5H13ClN2 and a molecular weight of 136.63 g/mol. Its IUPAC name is 1-chloro-N,N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound Name1-chloro-N,N'-dimethylpropane-1,3-diamine
PubChem CID54309044
Molecular FormulaC5H13ClN2
Molecular Weight136.63 g/mol
Exact Mass136.08
IUPAC Name1-chloro-N,N'-dimethylpropane-1,3-diamine
SMILESCNCCC(Cl)NC
InChIInChI=1S/C5H13ClN2/c1-7-4-3-5(6)8-2/h5,7-8H,3-4H2,1-2H3
InChIKeySJPCKNGBVSKXNZ-UHFFFAOYSA-N
XLogP0.38
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.63
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-chloro-N-methylbutan-1-amine
CID 22396140
3,3-diiodo-N-methylpropan-1-amine
CID 163912739
1-chloro-3-(methylamino)propane-1-sulfinic acid
CID 174281630
(3R)-3-fluoro-N-methylbutan-1-amine
CID 126693109
ethane;3-fluoro-N-methylbutan-1-amine
CID 144771088
N,N',2-trimethylbutane-1,4-diamine
CID 118562812
4-(methylamino)butan-2-ol;hydrochloride
CID 135392389
N,3-dimethylpentan-1-amine;ethane
CID 142089517
4-(methylamino)butane-1,2-dithiol
CID 89300399
N-methyl-3-nitrosobutan-1-amine
CID 88885993
3-N-butan-2-yl-1-N-methylpentane-1,3-diamine
CID 118478770
1-N,4-N-dimethyl-3-propylpentane-1,4-diamine
CID 143945019

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N,N'-dimethylpropane-1,3-diamine?
The IUPAC name of 1-chloro-N,N'-dimethylpropane-1,3-diamine (CID 54309044) is 1-chloro-N,N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for 1-chloro-N,N'-dimethylpropane-1,3-diamine?
The canonical SMILES for 1-chloro-N,N'-dimethylpropane-1,3-diamine is CNCCC(Cl)NC.
What is the InChIKey of 1-chloro-N,N'-dimethylpropane-1,3-diamine?
The InChIKey is SJPCKNGBVSKXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13ClN2/c1-7-4-3-5(6)8-2/h5,7-8H,3-4H2,1-2H3.
What are the key properties of 1-chloro-N,N'-dimethylpropane-1,3-diamine?
1-chloro-N,N'-dimethylpropane-1,3-diamine has a molecular weight of 136.63 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N,N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 54309044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).