3-N-(5-chloro-2-methoxy-4-methylphenyl)-3-N-methylpropane-1,2,3-triamine

C12H20ClN3O — CID 115119542

IUPAC3-N-(5-chloro-2-methoxy-4-methylphenyl)-3-N-methylpropane-1,2,3-triamine
SMILESCOc1cc(C)c(Cl)cc1N(C)CC(N)CN
InChIInChI=1S/C12H20ClN3O/c1-8-4-12(17-3)11(5-10(8)13)16(2)7-9(15)6-14/h4-5,9H,6-7,14-15H2,1-3H3
InChIKeyUHRIQPFJEUFTTK-UHFFFAOYSA-N
MW257.76 g/mol
LogP1.38
Rot. Bonds5

About 3-N-(5-chloro-2-methoxy-4-methylphenyl)-3-N-methylpropane-1,2,3-triamine

3-N-(5-chloro-2-methoxy-4-methylphenyl)-3-N-methylpropane-1,2,3-triamine (PubChem CID 115119542) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 3-N-(5-chloro-2-methoxy-4-methylphenyl)-3-N-methylpropane-1,2,3-triamine.

Molecular Properties

Compound Name3-N-(5-chloro-2-methoxy-4-methylphenyl)-3-N-methylpropane-1,2,3-triamine
PubChem CID115119542
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name3-N-(5-chloro-2-methoxy-4-methylphenyl)-3-N-methylpropane-1,2,3-triamine
SMILESCOc1cc(C)c(Cl)cc1N(C)CC(N)CN
InChIInChI=1S/C12H20ClN3O/c1-8-4-12(17-3)11(5-10(8)13)16(2)7-9(15)6-14/h4-5,9H,6-7,14-15H2,1-3H3
InChIKeyUHRIQPFJEUFTTK-UHFFFAOYSA-N
XLogP1.38
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-(5-chloro-2-methoxy-4-methylphenyl)-1-N-methylpropane-1,2-diamine
CID 115196394
3-N-(2-methoxy-5-methylphenyl)-3-N-methylpropane-1,2,3-triamine
CID 115119499
1-(5-chloro-2-methoxy-N,4-dimethylanilino)propan-2-one
CID 115234566
3-N-(4-methoxy-2,3-dimethylphenyl)-3-N-methylpropane-1,2,3-triamine
CID 115119560
3-N-(2-chloro-4-methoxyphenyl)-3-N-methylpropane-1,2,3-triamine
CID 115119564
N'-(5-chloro-2-methoxy-4-methylphenyl)-N,N'-dimethylethane-1,2-diamine
CID 96674694
4-(5-chloro-2-methoxy-N,4-dimethylanilino)butan-2-one
CID 115235517
(1R)-1-(5-chloro-2-methoxy-4-methylphenyl)ethane-1,2-diamine
CID 66517766
3-N-methyl-3-N-(2,4,6-trimethoxyphenyl)propane-1,2,3-triamine
CID 115119574
2-N-(5-chloro-4-methoxy-2-methylphenyl)-2-N-methylpropane-1,2-diamine
CID 117039891
2-amino-3-(4-methoxy-N,2,5-trimethylanilino)propan-1-ol
CID 115120401
N-[(4-aminophenyl)methyl]-4-chloro-2-methoxy-N,5-dimethylaniline
CID 39396844

Frequently Asked Questions

What is the IUPAC name of 3-N-(5-chloro-2-methoxy-4-methylphenyl)-3-N-methylpropane-1,2,3-triamine?
The IUPAC name of 3-N-(5-chloro-2-methoxy-4-methylphenyl)-3-N-methylpropane-1,2,3-triamine (CID 115119542) is 3-N-(5-chloro-2-methoxy-4-methylphenyl)-3-N-methylpropane-1,2,3-triamine.
What is the SMILES notation for 3-N-(5-chloro-2-methoxy-4-methylphenyl)-3-N-methylpropane-1,2,3-triamine?
The canonical SMILES for 3-N-(5-chloro-2-methoxy-4-methylphenyl)-3-N-methylpropane-1,2,3-triamine is COc1cc(C)c(Cl)cc1N(C)CC(N)CN.
What is the InChIKey of 3-N-(5-chloro-2-methoxy-4-methylphenyl)-3-N-methylpropane-1,2,3-triamine?
The InChIKey is UHRIQPFJEUFTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-8-4-12(17-3)11(5-10(8)13)16(2)7-9(15)6-14/h4-5,9H,6-7,14-15H2,1-3H3.
What are the key properties of 3-N-(5-chloro-2-methoxy-4-methylphenyl)-3-N-methylpropane-1,2,3-triamine?
3-N-(5-chloro-2-methoxy-4-methylphenyl)-3-N-methylpropane-1,2,3-triamine has a molecular weight of 257.76 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(5-chloro-2-methoxy-4-methylphenyl)-3-N-methylpropane-1,2,3-triamine is sourced from PubChem (CID 115119542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).