1-(5-chloro-4-methoxy-2-methylphenyl)-N,2-dimethylpropane-1,3-diamine

C13H21ClN2O — CID 116948716

IUPAC1-(5-chloro-4-methoxy-2-methylphenyl)-N,2-dimethylpropane-1,3-diamine
SMILESCNC(c1cc(Cl)c(OC)cc1C)C(C)CN
InChIInChI=1S/C13H21ClN2O/c1-8-5-12(17-4)11(14)6-10(8)13(16-3)9(2)7-15/h5-6,9,13,16H,7,15H2,1-4H3
InChIKeyBFHFTHHKBSONTA-UHFFFAOYSA-N
MW256.78 g/mol
LogP2.51
Rot. Bonds5

About 1-(5-chloro-4-methoxy-2-methylphenyl)-N,2-dimethylpropane-1,3-diamine

1-(5-chloro-4-methoxy-2-methylphenyl)-N,2-dimethylpropane-1,3-diamine (PubChem CID 116948716) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is 1-(5-chloro-4-methoxy-2-methylphenyl)-N,2-dimethylpropane-1,3-diamine.

Molecular Properties

Compound Name1-(5-chloro-4-methoxy-2-methylphenyl)-N,2-dimethylpropane-1,3-diamine
PubChem CID116948716
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name1-(5-chloro-4-methoxy-2-methylphenyl)-N,2-dimethylpropane-1,3-diamine
SMILESCNC(c1cc(Cl)c(OC)cc1C)C(C)CN
InChIInChI=1S/C13H21ClN2O/c1-8-5-12(17-4)11(14)6-10(8)13(16-3)9(2)7-15/h5-6,9,13,16H,7,15H2,1-4H3
InChIKeyBFHFTHHKBSONTA-UHFFFAOYSA-N
XLogP2.51
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-chloro-4-methoxy-2-methylphenyl)propan-1-amine
CID 82284471
1-(4,5-dimethoxy-2-methylphenyl)-N,2-dimethylbutane-1,4-diamine
CID 116949606
2-amino-1-(5-chloro-4-methoxy-2-methylphenyl)ethanethiol
CID 116868616
1-(4-methoxy-2,3,6-trimethylphenyl)-N,2-dimethylpropane-1,3-diamine
CID 116948793
3-amino-1-(4,5-dimethoxy-2-methylphenyl)-1-(methylamino)propan-2-ol
CID 116957681
1-(5-chloro-2-methoxy-4-methylphenyl)-2-methylpropane-1,3-diamine
CID 116933090
1-(5-chloro-4-methoxy-2-methylphenyl)-N'-propan-2-ylethane-1,2-diamine
CID 116935046
N,2-dimethyl-1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine
CID 116948789
2-N-(5-chloro-4-methoxy-2-methylphenyl)-2-N-methylpropane-1,2-diamine
CID 117039891
N,2-dimethyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diamine
CID 116948739
1-(3-chloro-4-ethoxyphenyl)-N,2-dimethylpropane-1,3-diamine
CID 116948719
2-(5-chloro-4-methoxy-2-methylphenyl)-2-cyclopentylethanamine
CID 82304977

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-methoxy-2-methylphenyl)-N,2-dimethylpropane-1,3-diamine?
The IUPAC name of 1-(5-chloro-4-methoxy-2-methylphenyl)-N,2-dimethylpropane-1,3-diamine (CID 116948716) is 1-(5-chloro-4-methoxy-2-methylphenyl)-N,2-dimethylpropane-1,3-diamine.
What is the SMILES notation for 1-(5-chloro-4-methoxy-2-methylphenyl)-N,2-dimethylpropane-1,3-diamine?
The canonical SMILES for 1-(5-chloro-4-methoxy-2-methylphenyl)-N,2-dimethylpropane-1,3-diamine is CNC(c1cc(Cl)c(OC)cc1C)C(C)CN.
What is the InChIKey of 1-(5-chloro-4-methoxy-2-methylphenyl)-N,2-dimethylpropane-1,3-diamine?
The InChIKey is BFHFTHHKBSONTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-8-5-12(17-4)11(14)6-10(8)13(16-3)9(2)7-15/h5-6,9,13,16H,7,15H2,1-4H3.
What are the key properties of 1-(5-chloro-4-methoxy-2-methylphenyl)-N,2-dimethylpropane-1,3-diamine?
1-(5-chloro-4-methoxy-2-methylphenyl)-N,2-dimethylpropane-1,3-diamine has a molecular weight of 256.78 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4-methoxy-2-methylphenyl)-N,2-dimethylpropane-1,3-diamine is sourced from PubChem (CID 116948716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).