2-[2-(2-chloro-4,5-dimethylphenyl)butyl]propane-1,3-diamine

C15H25ClN2 — CID 83931457

IUPAC2-[2-(2-chloro-4,5-dimethylphenyl)butyl]propane-1,3-diamine
SMILESCCC(CC(CN)CN)c1cc(C)c(C)cc1Cl
InChIInChI=1S/C15H25ClN2/c1-4-13(7-12(8-17)9-18)14-5-10(2)11(3)6-15(14)16/h5-6,12-13H,4,7-9,17-18H2,1-3H3
InChIKeyHYTQRAGKWRRAJB-UHFFFAOYSA-N
MW268.83 g/mol
LogP3.37
Rot. Bonds6

About 2-[2-(2-chloro-4,5-dimethylphenyl)butyl]propane-1,3-diamine

2-[2-(2-chloro-4,5-dimethylphenyl)butyl]propane-1,3-diamine (PubChem CID 83931457) has the molecular formula C15H25ClN2 and a molecular weight of 268.83 g/mol. Its IUPAC name is 2-[2-(2-chloro-4,5-dimethylphenyl)butyl]propane-1,3-diamine.

Molecular Properties

Compound Name2-[2-(2-chloro-4,5-dimethylphenyl)butyl]propane-1,3-diamine
PubChem CID83931457
Molecular FormulaC15H25ClN2
Molecular Weight268.83 g/mol
Exact Mass268.17
IUPAC Name2-[2-(2-chloro-4,5-dimethylphenyl)butyl]propane-1,3-diamine
SMILESCCC(CC(CN)CN)c1cc(C)c(C)cc1Cl
InChIInChI=1S/C15H25ClN2/c1-4-13(7-12(8-17)9-18)14-5-10(2)11(3)6-15(14)16/h5-6,12-13H,4,7-9,17-18H2,1-3H3
InChIKeyHYTQRAGKWRRAJB-UHFFFAOYSA-N
XLogP3.37
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.83
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-4-(2-chloro-4,5-dimethylphenyl)hexan-1-ol
CID 83931462
2-[2-(2-chlorophenyl)butyl]propane-1,3-diamine
CID 83924194
2-[2-(4-chloro-3-methylphenyl)butyl]propane-1,3-diamine
CID 83937341
4-(2-chloro-4,5-dimethylphenyl)hexane-1,2-diol
CID 83931558
2-(aminomethyl)-4-(5-chloro-2-methoxy-4-methylphenyl)hexan-1-ol
CID 83937477
2-[2-(5-chloro-2,4-diethoxyphenyl)butyl]propane-1,3-diamine
CID 83943408
2-(aminomethyl)-4-(4-methoxy-2,5-dimethylphenyl)hexan-1-ol
CID 83927780
2-[2-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butyl]propane-1,3-diamine
CID 83938825
2-[2-(2-methyl-4-propoxyphenyl)butyl]propane-1,3-diamine
CID 83936840
2-[2-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]butyl]propane-1,3-diamine
CID 83942296
1-amino-4-(2-fluoro-4,5-dimethylphenyl)hexan-2-ol
CID 83931690
2-[2-(2,3,4-trimethoxyphenyl)butyl]propane-1,3-diamine
CID 83934049

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-4,5-dimethylphenyl)butyl]propane-1,3-diamine?
The IUPAC name of 2-[2-(2-chloro-4,5-dimethylphenyl)butyl]propane-1,3-diamine (CID 83931457) is 2-[2-(2-chloro-4,5-dimethylphenyl)butyl]propane-1,3-diamine.
What is the SMILES notation for 2-[2-(2-chloro-4,5-dimethylphenyl)butyl]propane-1,3-diamine?
The canonical SMILES for 2-[2-(2-chloro-4,5-dimethylphenyl)butyl]propane-1,3-diamine is CCC(CC(CN)CN)c1cc(C)c(C)cc1Cl.
What is the InChIKey of 2-[2-(2-chloro-4,5-dimethylphenyl)butyl]propane-1,3-diamine?
The InChIKey is HYTQRAGKWRRAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN2/c1-4-13(7-12(8-17)9-18)14-5-10(2)11(3)6-15(14)16/h5-6,12-13H,4,7-9,17-18H2,1-3H3.
What are the key properties of 2-[2-(2-chloro-4,5-dimethylphenyl)butyl]propane-1,3-diamine?
2-[2-(2-chloro-4,5-dimethylphenyl)butyl]propane-1,3-diamine has a molecular weight of 268.83 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-4,5-dimethylphenyl)butyl]propane-1,3-diamine is sourced from PubChem (CID 83931457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).