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

C12H19ClN2O — CID 115199013

IUPAC1-N-(5-chloro-4-methoxy-2-methylphenyl)butane-1,3-diamine
SMILESCOc1cc(C)c(NCCC(C)N)cc1Cl
InChIInChI=1S/C12H19ClN2O/c1-8-6-12(16-3)10(13)7-11(8)15-5-4-9(2)14/h6-7,9,15H,4-5,14H2,1-3H3
InChIKeyKBVONCBZNXFZJV-UHFFFAOYSA-N
MW242.75 g/mol
LogP2.81
Rot. Bonds5

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

1-N-(5-chloro-4-methoxy-2-methylphenyl)butane-1,3-diamine (PubChem CID 115199013) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is 1-N-(5-chloro-4-methoxy-2-methylphenyl)butane-1,3-diamine.

Molecular Properties

Compound Name1-N-(5-chloro-4-methoxy-2-methylphenyl)butane-1,3-diamine
PubChem CID115199013
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC Name1-N-(5-chloro-4-methoxy-2-methylphenyl)butane-1,3-diamine
SMILESCOc1cc(C)c(NCCC(C)N)cc1Cl
InChIInChI=1S/C12H19ClN2O/c1-8-6-12(16-3)10(13)7-11(8)15-5-4-9(2)14/h6-7,9,15H,4-5,14H2,1-3H3
InChIKeyKBVONCBZNXFZJV-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminobutyl)-5-chloro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride
CID 120708555
N'-(5-chloro-4-methoxy-2-methylphenyl)-N-methylpropane-1,3-diamine
CID 115197672
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-(4-methoxy-2,5-dimethylphenyl)propane-1,2-diamine
CID 115196260
2-chloro-5-methyl-4-N-(3-methylbutyl)benzene-1,4-diamine
CID 115554438
4-(5-chloro-2-methoxy-4-methylphenyl)butan-2-amine
CID 82473812
N-(3-aminobutyl)-2-bromo-5-chloro-4-methoxybenzenesulfonamide
CID 119972697
N'-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propane-1,3-diamine
CID 98784035
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-chloro-4-N-[2-(2-methoxyphenyl)ethyl]-5-methylbenzene-1,4-diamine
CID 106259814

Frequently Asked Questions

What is the IUPAC name of 1-N-(5-chloro-4-methoxy-2-methylphenyl)butane-1,3-diamine?
The IUPAC name of 1-N-(5-chloro-4-methoxy-2-methylphenyl)butane-1,3-diamine (CID 115199013) is 1-N-(5-chloro-4-methoxy-2-methylphenyl)butane-1,3-diamine.
What is the SMILES notation for 1-N-(5-chloro-4-methoxy-2-methylphenyl)butane-1,3-diamine?
The canonical SMILES for 1-N-(5-chloro-4-methoxy-2-methylphenyl)butane-1,3-diamine is COc1cc(C)c(NCCC(C)N)cc1Cl.
What is the InChIKey of 1-N-(5-chloro-4-methoxy-2-methylphenyl)butane-1,3-diamine?
The InChIKey is KBVONCBZNXFZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-8-6-12(16-3)10(13)7-11(8)15-5-4-9(2)14/h6-7,9,15H,4-5,14H2,1-3H3.
What are the key properties of 1-N-(5-chloro-4-methoxy-2-methylphenyl)butane-1,3-diamine?
1-N-(5-chloro-4-methoxy-2-methylphenyl)butane-1,3-diamine has a molecular weight of 242.75 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(5-chloro-4-methoxy-2-methylphenyl)butane-1,3-diamine is sourced from PubChem (CID 115199013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).