1-(5-chloro-2-methoxy-4-methylphenyl)-N'-propan-2-ylethane-1,2-diamine

C13H21ClN2O — CID 116935045

IUPAC1-(5-chloro-2-methoxy-4-methylphenyl)-N'-propan-2-ylethane-1,2-diamine
SMILESCOc1cc(C)c(Cl)cc1C(N)CNC(C)C
InChIInChI=1S/C13H21ClN2O/c1-8(2)16-7-12(15)10-6-11(14)9(3)5-13(10)17-4/h5-6,8,12,16H,7,15H2,1-4H3
InChIKeyWDZWOHPCEWJBBQ-UHFFFAOYSA-N
MW256.78 g/mol
LogP2.65
Rot. Bonds5

About 1-(5-chloro-2-methoxy-4-methylphenyl)-N'-propan-2-ylethane-1,2-diamine

1-(5-chloro-2-methoxy-4-methylphenyl)-N'-propan-2-ylethane-1,2-diamine (PubChem CID 116935045) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxy-4-methylphenyl)-N'-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound Name1-(5-chloro-2-methoxy-4-methylphenyl)-N'-propan-2-ylethane-1,2-diamine
PubChem CID116935045
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name1-(5-chloro-2-methoxy-4-methylphenyl)-N'-propan-2-ylethane-1,2-diamine
SMILESCOc1cc(C)c(Cl)cc1C(N)CNC(C)C
InChIInChI=1S/C13H21ClN2O/c1-8(2)16-7-12(15)10-6-11(14)9(3)5-13(10)17-4/h5-6,8,12,16H,7,15H2,1-4H3
InChIKeyWDZWOHPCEWJBBQ-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-4-methoxy-2-methylphenyl)-N'-propan-2-ylethane-1,2-diamine
CID 116935046
(1R)-1-(5-chloro-2-methoxy-4-methylphenyl)ethane-1,2-diamine
CID 66517766
1-(5-chloro-2-methoxy-4-methylphenyl)butane-1,4-diamine
CID 116933715
amino-(5-chloro-2-methoxy-4-methylphenyl)methanethiol
CID 116939471
1-(5-chloro-2-methoxy-4-methylphenyl)-2-methylpropane-1,3-diamine
CID 116933090
2-[1-(5-chloro-2-methoxy-4-methylphenyl)ethyl]propane-1,3-diamine
CID 83937480
1-(2-methoxy-5-propan-2-ylphenyl)-N'-propan-2-ylethane-1,2-diamine
CID 116935024
1-(5-chloro-2-methoxy-4-methylphenyl)ethanol
CID 82265131
(1S)-1-(5-chloro-2-methoxy-4-methylphenyl)prop-2-en-1-amine
CID 130747269
2-(5-chloro-2-methoxy-4-methylphenyl)-N-methylbutan-1-amine
CID 116964692
1-amino-4-(5-chloro-2-methoxy-4-methylphenyl)pentan-2-ol
CID 83937557
1-(5-chloro-2-methoxy-4-methylphenyl)-1-methoxy-N-methylmethanamine
CID 116961483

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxy-4-methylphenyl)-N'-propan-2-ylethane-1,2-diamine?
The IUPAC name of 1-(5-chloro-2-methoxy-4-methylphenyl)-N'-propan-2-ylethane-1,2-diamine (CID 116935045) is 1-(5-chloro-2-methoxy-4-methylphenyl)-N'-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for 1-(5-chloro-2-methoxy-4-methylphenyl)-N'-propan-2-ylethane-1,2-diamine?
The canonical SMILES for 1-(5-chloro-2-methoxy-4-methylphenyl)-N'-propan-2-ylethane-1,2-diamine is COc1cc(C)c(Cl)cc1C(N)CNC(C)C.
What is the InChIKey of 1-(5-chloro-2-methoxy-4-methylphenyl)-N'-propan-2-ylethane-1,2-diamine?
The InChIKey is WDZWOHPCEWJBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-8(2)16-7-12(15)10-6-11(14)9(3)5-13(10)17-4/h5-6,8,12,16H,7,15H2,1-4H3.
What are the key properties of 1-(5-chloro-2-methoxy-4-methylphenyl)-N'-propan-2-ylethane-1,2-diamine?
1-(5-chloro-2-methoxy-4-methylphenyl)-N'-propan-2-ylethane-1,2-diamine has a molecular weight of 256.78 g/mol, XLogP of 2.65, 5 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)-N'-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 116935045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).