1-(3-chloro-4-methoxyphenyl)-N-propylethane-1,2-diamine

C12H19ClN2O — CID 65021451

IUPAC1-(3-chloro-4-methoxyphenyl)-N-propylethane-1,2-diamine
SMILESCCCNC(CN)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C12H19ClN2O/c1-3-6-15-11(8-14)9-4-5-12(16-2)10(13)7-9/h4-5,7,11,15H,3,6,8,14H2,1-2H3
InChIKeyKIHOTGRQOCGOMI-UHFFFAOYSA-N
MW242.75 g/mol
LogP2.35
Rot. Bonds6

About 1-(3-chloro-4-methoxyphenyl)-N-propylethane-1,2-diamine

1-(3-chloro-4-methoxyphenyl)-N-propylethane-1,2-diamine (PubChem CID 65021451) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-N-propylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-N-propylethane-1,2-diamine
PubChem CID65021451
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC Name1-(3-chloro-4-methoxyphenyl)-N-propylethane-1,2-diamine
SMILESCCCNC(CN)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C12H19ClN2O/c1-3-6-15-11(8-14)9-4-5-12(16-2)10(13)7-9/h4-5,7,11,15H,3,6,8,14H2,1-2H3
InChIKeyKIHOTGRQOCGOMI-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

N-but-3-ynyl-1-(3-chloro-4-methoxyphenyl)ethane-1,2-diamine
CID 116641174
1-(3,4-dimethoxyphenyl)-N-propylbutan-1-amine
CID 43494599
1-(3-chloro-4-methoxyphenyl)-N-methylbutan-1-amine
CID 43480902
1-(3-chloro-4-methoxyphenyl)-N-ethylpentan-1-amine
CID 43488519
1-(3,4-dimethoxyphenyl)-N-ethylethane-1,2-diamine
CID 62066206
1-(3-chloro-4-methoxyphenyl)-N-cyclopentylethane-1,2-diamine
CID 65384153
2-(3-chloro-4-methoxyphenyl)propan-1-amine
CID 14579475
N-[(3-chloro-4-methoxyphenyl)-thiophen-3-ylmethyl]propan-1-amine
CID 43494415
N-[(3-bromophenyl)-(3-chloro-4-methoxyphenyl)methyl]propan-1-amine
CID 43494447
1-(4-methoxy-3-methylphenyl)-N-propylpropan-1-amine
CID 43498177
1-(3-chloro-4-methoxyphenyl)-N,N-dipropylethane-1,2-diamine
CID 65021962
N-[1-(4-chloro-3-methoxyphenyl)-2-propan-2-ylsulfanylethyl]propan-1-amine
CID 79698032

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-N-propylethane-1,2-diamine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-N-propylethane-1,2-diamine (CID 65021451) is 1-(3-chloro-4-methoxyphenyl)-N-propylethane-1,2-diamine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-N-propylethane-1,2-diamine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-N-propylethane-1,2-diamine is CCCNC(CN)c1ccc(OC)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-N-propylethane-1,2-diamine?
The InChIKey is KIHOTGRQOCGOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-3-6-15-11(8-14)9-4-5-12(16-2)10(13)7-9/h4-5,7,11,15H,3,6,8,14H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-N-propylethane-1,2-diamine?
1-(3-chloro-4-methoxyphenyl)-N-propylethane-1,2-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-(3-chloro-4-methoxyphenyl)-N-propylethane-1,2-diamine is sourced from PubChem (CID 65021451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).