1-N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-1-N-methylpropane-1,2-diamine

C13H21ClN2O — CID 115196670

IUPAC1-N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-1-N-methylpropane-1,2-diamine
SMILESCOc1c(C)cc(Cl)cc1CN(C)CC(C)N
InChIInChI=1S/C13H21ClN2O/c1-9-5-12(14)6-11(13(9)17-4)8-16(3)7-10(2)15/h5-6,10H,7-8,15H2,1-4H3
InChIKeyMFFQBEFBJHUMAL-UHFFFAOYSA-N
MW256.78 g/mol
LogP2.44
Rot. Bonds5

About 1-N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-1-N-methylpropane-1,2-diamine

1-N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-1-N-methylpropane-1,2-diamine (PubChem CID 115196670) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is 1-N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-1-N-methylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-1-N-methylpropane-1,2-diamine
PubChem CID115196670
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name1-N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-1-N-methylpropane-1,2-diamine
SMILESCOc1c(C)cc(Cl)cc1CN(C)CC(C)N
InChIInChI=1S/C13H21ClN2O/c1-9-5-12(14)6-11(13(9)17-4)8-16(3)7-10(2)15/h5-6,10H,7-8,15H2,1-4H3
InChIKeyMFFQBEFBJHUMAL-UHFFFAOYSA-N
XLogP2.44
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-2-methoxy-3-methylphenyl)-N-(chloromethyl)-N-methylmethanamine
CID 115263199
5-(5-chloro-2-methoxy-3-methylphenyl)pentan-2-amine
CID 116925047
2-amino-N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-N-methylacetamide
CID 115151633
N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-N-methylcarbamoyl bromide
CID 115193766
(5-chloro-2-methoxy-3-methylphenyl)methyl-methylcarbamothioic S-acid
CID 115170136
O-[(5-chloro-2-methoxy-3-methylphenyl)methyl]hydroxylamine
CID 83700383
1-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-1,3-dimethylurea
CID 115169247
1-(3,5-dichloro-2-methoxyphenyl)-N-(hydrazinylmethyl)-N-methylmethanamine
CID 115260966
1-N-(4-methoxy-3,5-dimethylphenyl)-1-N-methylpropane-1,2-diamine
CID 115196458
1-(5-chloro-2-methoxy-3-methylphenyl)-N-methylmethanamine
CID 66679686
2-N-(5-chloro-2-methoxy-3-methylphenyl)-2-N-methylpropane-1,2-diamine
CID 117039901
N-[(2-methoxy-3,5-dimethylphenyl)methyl]-N-methylethanamine
CID 115259441

Frequently Asked Questions

What is the IUPAC name of 1-N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-1-N-methylpropane-1,2-diamine?
The IUPAC name of 1-N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-1-N-methylpropane-1,2-diamine (CID 115196670) is 1-N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-1-N-methylpropane-1,2-diamine.
What is the SMILES notation for 1-N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-1-N-methylpropane-1,2-diamine?
The canonical SMILES for 1-N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-1-N-methylpropane-1,2-diamine is COc1c(C)cc(Cl)cc1CN(C)CC(C)N.
What is the InChIKey of 1-N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-1-N-methylpropane-1,2-diamine?
The InChIKey is MFFQBEFBJHUMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-9-5-12(14)6-11(13(9)17-4)8-16(3)7-10(2)15/h5-6,10H,7-8,15H2,1-4H3.
What are the key properties of 1-N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-1-N-methylpropane-1,2-diamine?
1-N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-1-N-methylpropane-1,2-diamine has a molecular weight of 256.78 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-1-N-methylpropane-1,2-diamine is sourced from PubChem (CID 115196670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).