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

C12H19ClN2O — CID 116933090

IUPAC1-(5-chloro-2-methoxy-4-methylphenyl)-2-methylpropane-1,3-diamine
SMILESCOc1cc(C)c(Cl)cc1C(N)C(C)CN
InChIInChI=1S/C12H19ClN2O/c1-7-4-11(16-3)9(5-10(7)13)12(15)8(2)6-14/h4-5,8,12H,6,14-15H2,1-3H3
InChIKeyKXJVARJNNAMQAN-UHFFFAOYSA-N
MW242.75 g/mol
LogP2.25
Rot. Bonds4

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

1-(5-chloro-2-methoxy-4-methylphenyl)-2-methylpropane-1,3-diamine (PubChem CID 116933090) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxy-4-methylphenyl)-2-methylpropane-1,3-diamine.

Molecular Properties

Compound Name1-(5-chloro-2-methoxy-4-methylphenyl)-2-methylpropane-1,3-diamine
PubChem CID116933090
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC Name1-(5-chloro-2-methoxy-4-methylphenyl)-2-methylpropane-1,3-diamine
SMILESCOc1cc(C)c(Cl)cc1C(N)C(C)CN
InChIInChI=1S/C12H19ClN2O/c1-7-4-11(16-3)9(5-10(7)13)12(15)8(2)6-14/h4-5,8,12H,6,14-15H2,1-3H3
InChIKeyKXJVARJNNAMQAN-UHFFFAOYSA-N
XLogP2.25
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dimethoxy-4-methylphenyl)-2-methylpropane-1,3-diamine
CID 116933112
(1R)-1-(5-chloro-2-methoxy-4-methylphenyl)ethane-1,2-diamine
CID 66517766
2-[1-(5-chloro-2-methoxy-4-methylphenyl)ethyl]propane-1,3-diamine
CID 83937480
amino-(5-chloro-2-methoxy-4-methylphenyl)methanethiol
CID 116939471
1-amino-4-(5-chloro-2-methoxy-4-methylphenyl)pentan-2-ol
CID 83937557
1-(5-chloro-2-methoxy-4-methylphenyl)butane-1,4-diamine
CID 116933715
3-amino-2-(5-chloro-2-methoxy-4-methylphenyl)propan-1-ol
CID 82288669
1-(2-methoxy-5-methylphenyl)-2-methylpropane-1,3-diamine
CID 116933048
1-(5-chloro-2-methoxy-4-methylphenyl)-N'-propan-2-ylethane-1,2-diamine
CID 116935045
2-(5-chloro-4-methoxy-2-methylphenyl)propan-1-amine
CID 82284471
1-(5-chloro-2-methoxy-4-methylphenyl)ethanol
CID 82265131
1-(5-chloro-4-methoxy-2-methylphenyl)-N,2-dimethylpropane-1,3-diamine
CID 116948716

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxy-4-methylphenyl)-2-methylpropane-1,3-diamine?
The IUPAC name of 1-(5-chloro-2-methoxy-4-methylphenyl)-2-methylpropane-1,3-diamine (CID 116933090) is 1-(5-chloro-2-methoxy-4-methylphenyl)-2-methylpropane-1,3-diamine.
What is the SMILES notation for 1-(5-chloro-2-methoxy-4-methylphenyl)-2-methylpropane-1,3-diamine?
The canonical SMILES for 1-(5-chloro-2-methoxy-4-methylphenyl)-2-methylpropane-1,3-diamine is COc1cc(C)c(Cl)cc1C(N)C(C)CN.
What is the InChIKey of 1-(5-chloro-2-methoxy-4-methylphenyl)-2-methylpropane-1,3-diamine?
The InChIKey is KXJVARJNNAMQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-7-4-11(16-3)9(5-10(7)13)12(15)8(2)6-14/h4-5,8,12H,6,14-15H2,1-3H3.
What are the key properties of 1-(5-chloro-2-methoxy-4-methylphenyl)-2-methylpropane-1,3-diamine?
1-(5-chloro-2-methoxy-4-methylphenyl)-2-methylpropane-1,3-diamine has a molecular weight of 242.75 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxy-4-methylphenyl)-2-methylpropane-1,3-diamine is sourced from PubChem (CID 116933090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).