1-N-[(2-methoxy-4,5-dimethylphenyl)methyl]-1-N-methylbutane-1,3-diamine

C15H26N2O — CID 115199401

IUPAC1-N-[(2-methoxy-4,5-dimethylphenyl)methyl]-1-N-methylbutane-1,3-diamine
SMILESCOc1cc(C)c(C)cc1CN(C)CCC(C)N
InChIInChI=1S/C15H26N2O/c1-11-8-14(15(18-5)9-12(11)2)10-17(4)7-6-13(3)16/h8-9,13H,6-7,10,16H2,1-5H3
InChIKeyBXBPKETWFBJODR-UHFFFAOYSA-N
MW250.39 g/mol
LogP2.48
Rot. Bonds6

About 1-N-[(2-methoxy-4,5-dimethylphenyl)methyl]-1-N-methylbutane-1,3-diamine

1-N-[(2-methoxy-4,5-dimethylphenyl)methyl]-1-N-methylbutane-1,3-diamine (PubChem CID 115199401) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is 1-N-[(2-methoxy-4,5-dimethylphenyl)methyl]-1-N-methylbutane-1,3-diamine.

Molecular Properties

Compound Name1-N-[(2-methoxy-4,5-dimethylphenyl)methyl]-1-N-methylbutane-1,3-diamine
PubChem CID115199401
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name1-N-[(2-methoxy-4,5-dimethylphenyl)methyl]-1-N-methylbutane-1,3-diamine
SMILESCOc1cc(C)c(C)cc1CN(C)CCC(C)N
InChIInChI=1S/C15H26N2O/c1-11-8-14(15(18-5)9-12(11)2)10-17(4)7-6-13(3)16/h8-9,13H,6-7,10,16H2,1-5H3
InChIKeyBXBPKETWFBJODR-UHFFFAOYSA-N
XLogP2.48
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-[(4-methoxy-3-methylphenyl)methyl]-1-N-methylbutane-1,3-diamine
CID 115199383
1-N-[(3-ethyl-4-methoxyphenyl)methyl]-1-N-methylbutane-1,3-diamine
CID 115199411
4-[(2-methoxy-4,5-dimethylphenyl)methyl-methylamino]butanenitrile
CID 115231797
[(2-methoxy-4,5-dimethylphenyl)methyl-methylamino]methanethiol
CID 115228065
1-N-[(2-methoxy-4,6-dimethylphenyl)methyl]-1-N-methylpentane-1,4-diamine
CID 115203955
1-N-[(2-methoxy-3,4,6-trimethylphenyl)methyl]-1-N-methylbutane-1,3-diamine
CID 115199468
1-N-(4-methoxy-3-methylphenyl)-1-N-methylbutane-1,3-diamine
CID 115199109
1-[(2-methoxy-4,5-dimethylphenyl)methyl]-1-methylurea
CID 115168360
N-[(4-methoxy-2,3-dimethylphenyl)methyl]-N,3-dimethylbutan-1-amine
CID 71002758
1-N-(2-methoxy-4,6-dimethylphenyl)-1-N-methylbutane-1,3-diamine
CID 115199192
4-amino-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylpentanamide;hydrochloride
CID 120559279
N'-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-N'-methylethane-1,2-diamine
CID 98784421

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2-methoxy-4,5-dimethylphenyl)methyl]-1-N-methylbutane-1,3-diamine?
The IUPAC name of 1-N-[(2-methoxy-4,5-dimethylphenyl)methyl]-1-N-methylbutane-1,3-diamine (CID 115199401) is 1-N-[(2-methoxy-4,5-dimethylphenyl)methyl]-1-N-methylbutane-1,3-diamine.
What is the SMILES notation for 1-N-[(2-methoxy-4,5-dimethylphenyl)methyl]-1-N-methylbutane-1,3-diamine?
The canonical SMILES for 1-N-[(2-methoxy-4,5-dimethylphenyl)methyl]-1-N-methylbutane-1,3-diamine is COc1cc(C)c(C)cc1CN(C)CCC(C)N.
What is the InChIKey of 1-N-[(2-methoxy-4,5-dimethylphenyl)methyl]-1-N-methylbutane-1,3-diamine?
The InChIKey is BXBPKETWFBJODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O/c1-11-8-14(15(18-5)9-12(11)2)10-17(4)7-6-13(3)16/h8-9,13H,6-7,10,16H2,1-5H3.
What are the key properties of 1-N-[(2-methoxy-4,5-dimethylphenyl)methyl]-1-N-methylbutane-1,3-diamine?
1-N-[(2-methoxy-4,5-dimethylphenyl)methyl]-1-N-methylbutane-1,3-diamine has a molecular weight of 250.39 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2-methoxy-4,5-dimethylphenyl)methyl]-1-N-methylbutane-1,3-diamine is sourced from PubChem (CID 115199401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).