2-N-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-2-methylpropane-1,2-diamine

C13H21ClN2O — CID 115131913

IUPAC2-N-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-2-methylpropane-1,2-diamine
SMILESCOc1cc(C)c(CNC(C)(C)CN)cc1Cl
InChIInChI=1S/C13H21ClN2O/c1-9-5-12(17-4)11(14)6-10(9)7-16-13(2,3)8-15/h5-6,16H,7-8,15H2,1-4H3
InChIKeyMMJLLVOBCDUBQH-UHFFFAOYSA-N
MW256.78 g/mol
LogP2.48
Rot. Bonds5

About 2-N-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-2-methylpropane-1,2-diamine

2-N-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-2-methylpropane-1,2-diamine (PubChem CID 115131913) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is 2-N-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-2-methylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-2-methylpropane-1,2-diamine
PubChem CID115131913
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name2-N-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-2-methylpropane-1,2-diamine
SMILESCOc1cc(C)c(CNC(C)(C)CN)cc1Cl
InChIInChI=1S/C13H21ClN2O/c1-9-5-12(17-4)11(14)6-10(9)7-16-13(2,3)8-15/h5-6,16H,7-8,15H2,1-4H3
InChIKeyMMJLLVOBCDUBQH-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5-chloro-4-methoxy-2-methylphenyl)methanamine
CID 82281020
N'-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-N-methylmethanediamine
CID 89373836
3-[(5-chloro-4-methoxy-2-methylphenyl)methylamino]-2,2-dimethylpropanenitrile
CID 115234028
N-[[1-(aminomethyl)cyclopropyl]methyl]-1-(5-chloro-4-methoxy-2-methylphenyl)methanamine
CID 115244105
1-chloro-5-(chloromethyl)-2-methoxy-4-methylbenzene
CID 82470035
3-(5-chloro-4-methoxy-2-methylphenyl)propan-1-amine
CID 82284469
2-N-[(2,5-difluoro-4-methoxyphenyl)methyl]-2-methylpropane-1,2-diamine
CID 115131971
N-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-2-oxoacetamide
CID 115166223
1-chloro-2-methoxy-4-methyl-5-(2,2,2-trifluoroethyl)benzene
CID 116932143
methyl 2-[(5-chloro-4-methoxy-2-methylphenyl)methylamino]acetate
CID 115232874
N-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-2-methylpropanamide
CID 110781864
3-[[(5-chloro-4-methoxy-2-methylphenyl)methylamino]methyl]cyclobutan-1-amine
CID 115214074

Frequently Asked Questions

What is the IUPAC name of 2-N-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-2-methylpropane-1,2-diamine?
The IUPAC name of 2-N-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-2-methylpropane-1,2-diamine (CID 115131913) is 2-N-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-2-methylpropane-1,2-diamine.
What is the SMILES notation for 2-N-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-2-methylpropane-1,2-diamine?
The canonical SMILES for 2-N-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-2-methylpropane-1,2-diamine is COc1cc(C)c(CNC(C)(C)CN)cc1Cl.
What is the InChIKey of 2-N-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-2-methylpropane-1,2-diamine?
The InChIKey is MMJLLVOBCDUBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-9-5-12(17-4)11(14)6-10(9)7-16-13(2,3)8-15/h5-6,16H,7-8,15H2,1-4H3.
What are the key properties of 2-N-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-2-methylpropane-1,2-diamine?
2-N-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-2-methylpropane-1,2-diamine has a molecular weight of 256.78 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-2-methylpropane-1,2-diamine is sourced from PubChem (CID 115131913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).