2-[1-(5-chloro-2-methoxy-4-methylphenyl)ethyl]propane-1,3-diamine

C13H21ClN2O — CID 83937480

IUPAC2-[1-(5-chloro-2-methoxy-4-methylphenyl)ethyl]propane-1,3-diamine
SMILESCOc1cc(C)c(Cl)cc1C(C)C(CN)CN
InChIInChI=1S/C13H21ClN2O/c1-8-4-13(17-3)11(5-12(8)14)9(2)10(6-15)7-16/h4-5,9-10H,6-7,15-16H2,1-3H3
InChIKeyPHUYYRRHRNZWMC-UHFFFAOYSA-N
MW256.78 g/mol
LogP2.29
Rot. Bonds5

About 2-[1-(5-chloro-2-methoxy-4-methylphenyl)ethyl]propane-1,3-diamine

2-[1-(5-chloro-2-methoxy-4-methylphenyl)ethyl]propane-1,3-diamine (PubChem CID 83937480) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is 2-[1-(5-chloro-2-methoxy-4-methylphenyl)ethyl]propane-1,3-diamine.

Molecular Properties

Compound Name2-[1-(5-chloro-2-methoxy-4-methylphenyl)ethyl]propane-1,3-diamine
PubChem CID83937480
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name2-[1-(5-chloro-2-methoxy-4-methylphenyl)ethyl]propane-1,3-diamine
SMILESCOc1cc(C)c(Cl)cc1C(C)C(CN)CN
InChIInChI=1S/C13H21ClN2O/c1-8-4-13(17-3)11(5-12(8)14)9(2)10(6-15)7-16/h4-5,9-10H,6-7,15-16H2,1-3H3
InChIKeyPHUYYRRHRNZWMC-UHFFFAOYSA-N
XLogP2.29
TPSA61.27 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 ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(5-chloro-2-methoxy-4-methylphenyl)ethane-1,2-diamine
CID 66517766
1-(5-chloro-2-methoxy-4-methylphenyl)-2-methylpropane-1,3-diamine
CID 116933090
1-amino-4-(5-chloro-2-methoxy-4-methylphenyl)pentan-2-ol
CID 83937557
3-amino-2-(5-chloro-2-methoxy-4-methylphenyl)propan-1-ol
CID 82288669
amino-(5-chloro-2-methoxy-4-methylphenyl)methanethiol
CID 116939471
2-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-3-methylbutan-1-amine
CID 116931082
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-2-methoxy-4-methylphenyl)butane-1,4-diamine
CID 116933715
1-(5-chloro-2-methoxy-4-methylphenyl)-N'-propan-2-ylethane-1,2-diamine
CID 116935045
2-chloro-1-(5-chloro-2-methoxy-4-methylphenyl)ethanol
CID 116863542
2-(aminomethyl)-4-(5-chloro-2-methoxy-4-methylphenyl)hexan-1-ol
CID 83937477

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chloro-2-methoxy-4-methylphenyl)ethyl]propane-1,3-diamine?
The IUPAC name of 2-[1-(5-chloro-2-methoxy-4-methylphenyl)ethyl]propane-1,3-diamine (CID 83937480) is 2-[1-(5-chloro-2-methoxy-4-methylphenyl)ethyl]propane-1,3-diamine.
What is the SMILES notation for 2-[1-(5-chloro-2-methoxy-4-methylphenyl)ethyl]propane-1,3-diamine?
The canonical SMILES for 2-[1-(5-chloro-2-methoxy-4-methylphenyl)ethyl]propane-1,3-diamine is COc1cc(C)c(Cl)cc1C(C)C(CN)CN.
What is the InChIKey of 2-[1-(5-chloro-2-methoxy-4-methylphenyl)ethyl]propane-1,3-diamine?
The InChIKey is PHUYYRRHRNZWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-8-4-13(17-3)11(5-12(8)14)9(2)10(6-15)7-16/h4-5,9-10H,6-7,15-16H2,1-3H3.
What are the key properties of 2-[1-(5-chloro-2-methoxy-4-methylphenyl)ethyl]propane-1,3-diamine?
2-[1-(5-chloro-2-methoxy-4-methylphenyl)ethyl]propane-1,3-diamine has a molecular weight of 256.78 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-chloro-2-methoxy-4-methylphenyl)ethyl]propane-1,3-diamine is sourced from PubChem (CID 83937480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).