1-(5-chloro-2-methoxyphenyl)-N-methylbutane-1,4-diamine

C12H19ClN2O — CID 116949267

IUPAC1-(5-chloro-2-methoxyphenyl)-N-methylbutane-1,4-diamine
SMILESCNC(CCCN)c1cc(Cl)ccc1OC
InChIInChI=1S/C12H19ClN2O/c1-15-11(4-3-7-14)10-8-9(13)5-6-12(10)16-2/h5-6,8,11,15H,3-4,7,14H2,1-2H3
InChIKeyIRDSRSOPZOTULC-UHFFFAOYSA-N
MW242.75 g/mol
LogP2.35
Rot. Bonds6

About 1-(5-chloro-2-methoxyphenyl)-N-methylbutane-1,4-diamine

1-(5-chloro-2-methoxyphenyl)-N-methylbutane-1,4-diamine (PubChem CID 116949267) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-N-methylbutane-1,4-diamine.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-N-methylbutane-1,4-diamine
PubChem CID116949267
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC Name1-(5-chloro-2-methoxyphenyl)-N-methylbutane-1,4-diamine
SMILESCNC(CCCN)c1cc(Cl)ccc1OC
InChIInChI=1S/C12H19ClN2O/c1-15-11(4-3-7-14)10-8-9(13)5-6-12(10)16-2/h5-6,8,11,15H,3-4,7,14H2,1-2H3
InChIKeyIRDSRSOPZOTULC-UHFFFAOYSA-N
XLogP2.35
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-N-methylpropane-1,3-diamine
CID 116948362
1-(5-chloro-2-methoxyphenyl)-1-N-methylpentane-1,4-diamine
CID 116949835
1-(5-chloro-2-methoxyphenyl)-4-ethoxy-N-methylbutan-1-amine
CID 105140939
1-(5-ethyl-2-methoxyphenyl)-N-methylbutane-1,4-diamine
CID 116949300
1-(5-chloro-2-methoxyphenyl)-4-methoxy-N-methylpentan-1-amine
CID 105140965
1-(5-chloro-2-methoxyphenyl)-N-methyloct-7-en-1-amine
CID 107011816
2-(5-chloro-2-methoxyphenyl)-2-(methylamino)ethanethiol
CID 116830604
1-(5-chloro-2-methoxyphenyl)-1-N-methylbutane-1,3-diamine
CID 116948837
1-(3,4-dimethoxyphenyl)-N-methylbutane-1,4-diamine
CID 116949261
[1-(5-chloro-2-methoxyphenyl)-4-methylpentyl]hydrazine
CID 105207718
1-(5-chloro-2-methoxyphenyl)-N,N'-dimethylmethanediamine
CID 116954303
1-(5-chloro-2-methoxyphenyl)-2-(2-chlorophenyl)-N-methylethanamine
CID 61079470

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-N-methylbutane-1,4-diamine?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-N-methylbutane-1,4-diamine (CID 116949267) is 1-(5-chloro-2-methoxyphenyl)-N-methylbutane-1,4-diamine.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-N-methylbutane-1,4-diamine?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-N-methylbutane-1,4-diamine is CNC(CCCN)c1cc(Cl)ccc1OC.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-N-methylbutane-1,4-diamine?
The InChIKey is IRDSRSOPZOTULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-15-11(4-3-7-14)10-8-9(13)5-6-12(10)16-2/h5-6,8,11,15H,3-4,7,14H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-N-methylbutane-1,4-diamine?
1-(5-chloro-2-methoxyphenyl)-N-methylbutane-1,4-diamine has a molecular weight of 242.75 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-N-methylbutane-1,4-diamine is sourced from PubChem (CID 116949267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).