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

C12H19ClN2O — CID 115197672

IUPACN'-(5-chloro-4-methoxy-2-methylphenyl)-N-methylpropane-1,3-diamine
SMILESCNCCCNc1cc(Cl)c(OC)cc1C
InChIInChI=1S/C12H19ClN2O/c1-9-7-12(16-3)10(13)8-11(9)15-6-4-5-14-2/h7-8,14-15H,4-6H2,1-3H3
InChIKeyBFANOHZAWMECAB-UHFFFAOYSA-N
MW242.75 g/mol
LogP2.68
Rot. Bonds6

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

N'-(5-chloro-4-methoxy-2-methylphenyl)-N-methylpropane-1,3-diamine (PubChem CID 115197672) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is N'-(5-chloro-4-methoxy-2-methylphenyl)-N-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(5-chloro-4-methoxy-2-methylphenyl)-N-methylpropane-1,3-diamine
PubChem CID115197672
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC NameN'-(5-chloro-4-methoxy-2-methylphenyl)-N-methylpropane-1,3-diamine
SMILESCNCCCNc1cc(Cl)c(OC)cc1C
InChIInChI=1S/C12H19ClN2O/c1-9-7-12(16-3)10(13)8-11(9)15-6-4-5-14-2/h7-8,14-15H,4-6H2,1-3H3
InChIKeyBFANOHZAWMECAB-UHFFFAOYSA-N
XLogP2.68
TPSA33.29 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 ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(2,5-dimethoxy-4-methylphenyl)-N-methylpropane-1,3-diamine
CID 115197692
N'-(5-chloro-4-methoxy-2-methylphenyl)-N-ethylethane-1,2-diamine
CID 115205581
(5-chloro-4-methoxy-2-methylanilino)methanethiol
CID 115227610
1-N-(5-chloro-4-methoxy-2-methylphenyl)butane-1,3-diamine
CID 115199013
N-methyl-N'-(2,4,5-trimethoxyphenyl)propane-1,3-diamine
CID 115197735
N'-(4-chloro-2-methylphenyl)-N-methylpropane-1,3-diamine
CID 18324833
N-hexyl-4,5-dimethoxy-2-methylaniline
CID 43228540
5-chloro-4-methoxy-2-methyl-N-(2-pyrrolidin-2-ylethyl)aniline
CID 115210121
2-(5-chloro-4-methoxy-2-methylanilino)-2-methylpropan-1-ol
CID 115133125
2,5-dichloro-N-(2-chloroethyl)-4-methoxyaniline
CID 115214609
N-(4-chloro-2,5-dimethoxyphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 82093412
N'-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diamine
CID 82121102

Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-4-methoxy-2-methylphenyl)-N-methylpropane-1,3-diamine?
The IUPAC name of N'-(5-chloro-4-methoxy-2-methylphenyl)-N-methylpropane-1,3-diamine (CID 115197672) is N'-(5-chloro-4-methoxy-2-methylphenyl)-N-methylpropane-1,3-diamine.
What is the SMILES notation for N'-(5-chloro-4-methoxy-2-methylphenyl)-N-methylpropane-1,3-diamine?
The canonical SMILES for N'-(5-chloro-4-methoxy-2-methylphenyl)-N-methylpropane-1,3-diamine is CNCCCNc1cc(Cl)c(OC)cc1C.
What is the InChIKey of N'-(5-chloro-4-methoxy-2-methylphenyl)-N-methylpropane-1,3-diamine?
The InChIKey is BFANOHZAWMECAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-9-7-12(16-3)10(13)8-11(9)15-6-4-5-14-2/h7-8,14-15H,4-6H2,1-3H3.
What are the key properties of N'-(5-chloro-4-methoxy-2-methylphenyl)-N-methylpropane-1,3-diamine?
N'-(5-chloro-4-methoxy-2-methylphenyl)-N-methylpropane-1,3-diamine has a molecular weight of 242.75 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-4-methoxy-2-methylphenyl)-N-methylpropane-1,3-diamine is sourced from PubChem (CID 115197672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).