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

C12H19ClN2O — CID 116933715

IUPAC1-(5-chloro-2-methoxy-4-methylphenyl)butane-1,4-diamine
SMILESCOc1cc(C)c(Cl)cc1C(N)CCCN
InChIInChI=1S/C12H19ClN2O/c1-8-6-12(16-2)9(7-10(8)13)11(15)4-3-5-14/h6-7,11H,3-5,14-15H2,1-2H3
InChIKeyJGNUNQPGCKKFNJ-UHFFFAOYSA-N
MW242.75 g/mol
LogP2.40
Rot. Bonds5

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

1-(5-chloro-2-methoxy-4-methylphenyl)butane-1,4-diamine (PubChem CID 116933715) 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)butane-1,4-diamine.

Molecular Properties

Compound Name1-(5-chloro-2-methoxy-4-methylphenyl)butane-1,4-diamine
PubChem CID116933715
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC Name1-(5-chloro-2-methoxy-4-methylphenyl)butane-1,4-diamine
SMILESCOc1cc(C)c(Cl)cc1C(N)CCCN
InChIInChI=1S/C12H19ClN2O/c1-8-6-12(16-2)9(7-10(8)13)11(15)4-3-5-14/h6-7,11H,3-5,14-15H2,1-2H3
InChIKeyJGNUNQPGCKKFNJ-UHFFFAOYSA-N
XLogP2.40
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(5-chloro-2-methoxy-4-methylphenyl)butane-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-(5-chloro-2-methoxy-4-methylphenyl)ethane-1,2-diamine
CID 66517766
amino-(5-chloro-2-methoxy-4-methylphenyl)methanethiol
CID 116939471
1-(5-chloro-2-methoxy-4-methylphenyl)-N'-propan-2-ylethane-1,2-diamine
CID 116935045
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
3-amino-2-(5-chloro-2-methoxy-4-methylphenyl)propan-1-ol
CID 82288669
(1S)-1-(5-chloro-2-methoxy-4-methylphenyl)prop-2-en-1-amine
CID 130747269
(1S)-1-(2-methoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171219977
4-[(1R)-1,4-diaminobutyl]-3-methoxyphenol
CID 171200731
1-amino-4-(5-chloro-2-methoxy-4-methylphenyl)pentan-2-ol
CID 83937557
1-(5-chloro-2-methoxy-4-methylphenyl)ethanol
CID 82265131
2-chloro-1-(5-chloro-2-methoxy-4-methylphenyl)ethanol
CID 116863542

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxy-4-methylphenyl)butane-1,4-diamine?
The IUPAC name of 1-(5-chloro-2-methoxy-4-methylphenyl)butane-1,4-diamine (CID 116933715) is 1-(5-chloro-2-methoxy-4-methylphenyl)butane-1,4-diamine.
What is the SMILES notation for 1-(5-chloro-2-methoxy-4-methylphenyl)butane-1,4-diamine?
The canonical SMILES for 1-(5-chloro-2-methoxy-4-methylphenyl)butane-1,4-diamine is COc1cc(C)c(Cl)cc1C(N)CCCN.
What is the InChIKey of 1-(5-chloro-2-methoxy-4-methylphenyl)butane-1,4-diamine?
The InChIKey is JGNUNQPGCKKFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-8-6-12(16-2)9(7-10(8)13)11(15)4-3-5-14/h6-7,11H,3-5,14-15H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methoxy-4-methylphenyl)butane-1,4-diamine?
1-(5-chloro-2-methoxy-4-methylphenyl)butane-1,4-diamine has a molecular weight of 242.75 g/mol, XLogP of 2.40, 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)butane-1,4-diamine is sourced from PubChem (CID 116933715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).