1-N-(4-methoxy-3-methylphenyl)-1-N-methylbutane-1,3-diamine

C13H22N2O — CID 115199109

IUPAC1-N-(4-methoxy-3-methylphenyl)-1-N-methylbutane-1,3-diamine
SMILESCOc1ccc(N(C)CCC(C)N)cc1C
InChIInChI=1S/C13H22N2O/c1-10-9-12(5-6-13(10)16-4)15(3)8-7-11(2)14/h5-6,9,11H,7-8,14H2,1-4H3
InChIKeyGBPSNWPUVBSWIQ-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.18
Rot. Bonds5

About 1-N-(4-methoxy-3-methylphenyl)-1-N-methylbutane-1,3-diamine

1-N-(4-methoxy-3-methylphenyl)-1-N-methylbutane-1,3-diamine (PubChem CID 115199109) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-N-(4-methoxy-3-methylphenyl)-1-N-methylbutane-1,3-diamine.

Molecular Properties

Compound Name1-N-(4-methoxy-3-methylphenyl)-1-N-methylbutane-1,3-diamine
PubChem CID115199109
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-N-(4-methoxy-3-methylphenyl)-1-N-methylbutane-1,3-diamine
SMILESCOc1ccc(N(C)CCC(C)N)cc1C
InChIInChI=1S/C13H22N2O/c1-10-9-12(5-6-13(10)16-4)15(3)8-7-11(2)14/h5-6,9,11H,7-8,14H2,1-4H3
InChIKeyGBPSNWPUVBSWIQ-UHFFFAOYSA-N
XLogP2.18
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
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

1-N-(6-methoxynaphthalen-2-yl)-1-N-methylbutane-1,3-diamine
CID 115199231
1-N-[(4-methoxy-3-methylphenyl)methyl]-1-N-methylbutane-1,3-diamine
CID 115199383
3,4-dimethoxy-N-methyl-N-(3-methylbutyl)aniline
CID 60588106
1-N-(2-methoxy-4,6-dimethylphenyl)-1-N-methylbutane-1,3-diamine
CID 115199192
N'-(4-methoxy-3-methylphenyl)-N'-methyl-2-propan-2-ylpropane-1,3-diamine
CID 115252382
1-N-(4-methoxy-3-methylphenyl)-1-N,4-dimethylpentane-1,4-diamine
CID 115205218
1-N-methyl-1-N-naphthalen-2-ylbutane-1,3-diamine
CID 115199230
1-N-(4-methoxy-3,5-dimethylphenyl)-1-N-methylpentane-1,4-diamine
CID 115203766
1-N-[(2-methoxy-4,5-dimethylphenyl)methyl]-1-N-methylbutane-1,3-diamine
CID 115199401
N'-(3,4-dimethylphenyl)-N',2-dimethylbutane-1,4-diamine
CID 115203033
N'-(3-fluoro-4-methoxyphenyl)-N',2-dimethylbutane-1,4-diamine
CID 115203044
4-(4-methoxy-3-methylphenyl)sulfonylbutan-2-amine
CID 117036279

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-methoxy-3-methylphenyl)-1-N-methylbutane-1,3-diamine?
The IUPAC name of 1-N-(4-methoxy-3-methylphenyl)-1-N-methylbutane-1,3-diamine (CID 115199109) is 1-N-(4-methoxy-3-methylphenyl)-1-N-methylbutane-1,3-diamine.
What is the SMILES notation for 1-N-(4-methoxy-3-methylphenyl)-1-N-methylbutane-1,3-diamine?
The canonical SMILES for 1-N-(4-methoxy-3-methylphenyl)-1-N-methylbutane-1,3-diamine is COc1ccc(N(C)CCC(C)N)cc1C.
What is the InChIKey of 1-N-(4-methoxy-3-methylphenyl)-1-N-methylbutane-1,3-diamine?
The InChIKey is GBPSNWPUVBSWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-10-9-12(5-6-13(10)16-4)15(3)8-7-11(2)14/h5-6,9,11H,7-8,14H2,1-4H3.
What are the key properties of 1-N-(4-methoxy-3-methylphenyl)-1-N-methylbutane-1,3-diamine?
1-N-(4-methoxy-3-methylphenyl)-1-N-methylbutane-1,3-diamine has a molecular weight of 222.33 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-methoxy-3-methylphenyl)-1-N-methylbutane-1,3-diamine is sourced from PubChem (CID 115199109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).