1-(5-chloro-2-methoxyphenyl)-1-N-methylbutane-1,3-diamine

C12H19ClN2O — CID 116948837

IUPAC1-(5-chloro-2-methoxyphenyl)-1-N-methylbutane-1,3-diamine
SMILESCNC(CC(C)N)c1cc(Cl)ccc1OC
InChIInChI=1S/C12H19ClN2O/c1-8(14)6-11(15-2)10-7-9(13)4-5-12(10)16-3/h4-5,7-8,11,15H,6,14H2,1-3H3
InChIKeyATEDPTXSIPAYFM-UHFFFAOYSA-N
MW242.75 g/mol
LogP2.35
Rot. Bonds5

About 1-(5-chloro-2-methoxyphenyl)-1-N-methylbutane-1,3-diamine

1-(5-chloro-2-methoxyphenyl)-1-N-methylbutane-1,3-diamine (PubChem CID 116948837) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-1-N-methylbutane-1,3-diamine.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-1-N-methylbutane-1,3-diamine
PubChem CID116948837
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC Name1-(5-chloro-2-methoxyphenyl)-1-N-methylbutane-1,3-diamine
SMILESCNC(CC(C)N)c1cc(Cl)ccc1OC
InChIInChI=1S/C12H19ClN2O/c1-8(14)6-11(15-2)10-7-9(13)4-5-12(10)16-3/h4-5,7-8,11,15H,6,14H2,1-3H3
InChIKeyATEDPTXSIPAYFM-UHFFFAOYSA-N
XLogP2.35
TPSA47.28 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 ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-1-N-methylpentane-1,4-diamine
CID 116949835
2-(5-chloro-2-methoxyphenyl)-2-(methylamino)ethanethiol
CID 116830604
1-(5-ethyl-2-methoxyphenyl)-1-N-methylbutane-1,3-diamine
CID 116948870
1-(5-chloro-2-methoxyphenyl)-N-methylpropane-1,3-diamine
CID 116948362
1-(5-chloro-2-methoxyphenyl)-4-methoxy-N-methylpentan-1-amine
CID 105140965
1-(5-chloro-2-methoxyphenyl)-N-methylbutane-1,4-diamine
CID 116949267
2-butan-2-ylsulfanyl-1-(5-chloro-2-methoxyphenyl)-N-methylethanamine
CID 65136022
[1-(5-chloro-2-methoxyphenyl)-4-methylpentyl]hydrazine
CID 105207718
2-chloro-1-(5-chloro-2-methoxyphenyl)ethanamine
CID 116937510
(1S)-1-(5-chloro-2-methoxyphenyl)ethanamine;hydrochloride
CID 171234656
1-(5-chloro-2-methoxyphenyl)-N,N'-dimethylmethanediamine
CID 116954303
(1R)-1-(5-chloro-2-methoxyphenyl)-3,3-difluoropropan-1-amine
CID 171313978

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-1-N-methylbutane-1,3-diamine?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-1-N-methylbutane-1,3-diamine (CID 116948837) is 1-(5-chloro-2-methoxyphenyl)-1-N-methylbutane-1,3-diamine.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-1-N-methylbutane-1,3-diamine?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-1-N-methylbutane-1,3-diamine is CNC(CC(C)N)c1cc(Cl)ccc1OC.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-1-N-methylbutane-1,3-diamine?
The InChIKey is ATEDPTXSIPAYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-8(14)6-11(15-2)10-7-9(13)4-5-12(10)16-3/h4-5,7-8,11,15H,6,14H2,1-3H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-1-N-methylbutane-1,3-diamine?
1-(5-chloro-2-methoxyphenyl)-1-N-methylbutane-1,3-diamine has a molecular weight of 242.75 g/mol, XLogP of 2.35, 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-methoxyphenyl)-1-N-methylbutane-1,3-diamine is sourced from PubChem (CID 116948837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).