3-N-(2-chloro-4-methoxyphenyl)-3-N-methylpropane-1,2,3-triamine

C11H18ClN3O — CID 115119564

IUPAC3-N-(2-chloro-4-methoxyphenyl)-3-N-methylpropane-1,2,3-triamine
SMILESCOc1ccc(N(C)CC(N)CN)c(Cl)c1
InChIInChI=1S/C11H18ClN3O/c1-15(7-8(14)6-13)11-4-3-9(16-2)5-10(11)12/h3-5,8H,6-7,13-14H2,1-2H3
InChIKeyWIRQLUQYMXVKET-UHFFFAOYSA-N
MW243.74 g/mol
LogP1.07
Rot. Bonds5

About 3-N-(2-chloro-4-methoxyphenyl)-3-N-methylpropane-1,2,3-triamine

3-N-(2-chloro-4-methoxyphenyl)-3-N-methylpropane-1,2,3-triamine (PubChem CID 115119564) has the molecular formula C11H18ClN3O and a molecular weight of 243.74 g/mol. Its IUPAC name is 3-N-(2-chloro-4-methoxyphenyl)-3-N-methylpropane-1,2,3-triamine.

Molecular Properties

Compound Name3-N-(2-chloro-4-methoxyphenyl)-3-N-methylpropane-1,2,3-triamine
PubChem CID115119564
Molecular FormulaC11H18ClN3O
Molecular Weight243.74 g/mol
Exact Mass243.11
IUPAC Name3-N-(2-chloro-4-methoxyphenyl)-3-N-methylpropane-1,2,3-triamine
SMILESCOc1ccc(N(C)CC(N)CN)c(Cl)c1
InChIInChI=1S/C11H18ClN3O/c1-15(7-8(14)6-13)11-4-3-9(16-2)5-10(11)12/h3-5,8H,6-7,13-14H2,1-2H3
InChIKeyWIRQLUQYMXVKET-UHFFFAOYSA-N
XLogP1.07
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.74
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-(2-chloro-4-methoxy-N-methylanilino)butan-2-ol
CID 117039121
2-chloro-4-methoxy-N-(methoxymethyl)-N-methylaniline
CID 115258388
2-chloro-N-ethyl-4-methoxy-N-methylaniline
CID 115259322
2-N-(2-chloro-4-methoxyphenyl)-2-N,2-dimethylpropane-1,2-diamine
CID 115131795
3-N-(5-chloro-2-methoxy-4-methylphenyl)-3-N-methylpropane-1,2,3-triamine
CID 115119542
3-N-(4-methoxy-2,3-dimethylphenyl)-3-N-methylpropane-1,2,3-triamine
CID 115119560
3-N-methyl-3-N-(2,4,6-trimethoxyphenyl)propane-1,2,3-triamine
CID 115119574
3-N-(2-methoxy-5-methylphenyl)-3-N-methylpropane-1,2,3-triamine
CID 115119499
5-[(2-chloro-4-methoxy-N-methylanilino)methyl]-1H-pyrazol-3-amine
CID 117038673
2-[(2-chloro-4-methoxyphenyl)methyl]propane-1,3-diamine
CID 83942427
N'-(2,5-dimethoxyphenyl)-2-ethyl-N'-methylpropane-1,3-diamine
CID 115251309
(2-chloro-4-methoxyphenyl)methanediamine
CID 116939187

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-chloro-4-methoxyphenyl)-3-N-methylpropane-1,2,3-triamine?
The IUPAC name of 3-N-(2-chloro-4-methoxyphenyl)-3-N-methylpropane-1,2,3-triamine (CID 115119564) is 3-N-(2-chloro-4-methoxyphenyl)-3-N-methylpropane-1,2,3-triamine.
What is the SMILES notation for 3-N-(2-chloro-4-methoxyphenyl)-3-N-methylpropane-1,2,3-triamine?
The canonical SMILES for 3-N-(2-chloro-4-methoxyphenyl)-3-N-methylpropane-1,2,3-triamine is COc1ccc(N(C)CC(N)CN)c(Cl)c1.
What is the InChIKey of 3-N-(2-chloro-4-methoxyphenyl)-3-N-methylpropane-1,2,3-triamine?
The InChIKey is WIRQLUQYMXVKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O/c1-15(7-8(14)6-13)11-4-3-9(16-2)5-10(11)12/h3-5,8H,6-7,13-14H2,1-2H3.
What are the key properties of 3-N-(2-chloro-4-methoxyphenyl)-3-N-methylpropane-1,2,3-triamine?
3-N-(2-chloro-4-methoxyphenyl)-3-N-methylpropane-1,2,3-triamine has a molecular weight of 243.74 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-chloro-4-methoxyphenyl)-3-N-methylpropane-1,2,3-triamine is sourced from PubChem (CID 115119564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).