1-(3,4,5-trimethoxyphenyl)butane-1,3-diamine

C13H22N2O3 — CID 116933323

IUPAC1-(3,4,5-trimethoxyphenyl)butane-1,3-diamine
SMILESCOc1cc(C(N)CC(C)N)cc(OC)c1OC
InChIInChI=1S/C13H22N2O3/c1-8(14)5-10(15)9-6-11(16-2)13(18-4)12(7-9)17-3/h6-8,10H,5,14-15H2,1-4H3
InChIKeyVTUIXQCPPKOGRB-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.45
Rot. Bonds6

About 1-(3,4,5-trimethoxyphenyl)butane-1,3-diamine

1-(3,4,5-trimethoxyphenyl)butane-1,3-diamine (PubChem CID 116933323) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-(3,4,5-trimethoxyphenyl)butane-1,3-diamine.

Molecular Properties

Compound Name1-(3,4,5-trimethoxyphenyl)butane-1,3-diamine
PubChem CID116933323
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name1-(3,4,5-trimethoxyphenyl)butane-1,3-diamine
SMILESCOc1cc(C(N)CC(C)N)cc(OC)c1OC
InChIInChI=1S/C13H22N2O3/c1-8(14)5-10(15)9-6-11(16-2)13(18-4)12(7-9)17-3/h6-8,10H,5,14-15H2,1-4H3
InChIKeyVTUIXQCPPKOGRB-UHFFFAOYSA-N
XLogP1.45
TPSA79.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-3,3-difluoro-1-(3,4,5-trimethoxyphenyl)propan-1-amine
CID 171312849
(1R)-2-fluoro-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 28820340
(1S)-4-methyl-1-(3,4,5-trimethoxyphenyl)pentan-1-amine
CID 171219160
(1S)-1-(3,4,5-trimethoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171199595
(1R)-1-(3,4,5-trimethoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171199597
4-amino-4-(3,4,5-trimethoxyphenyl)butan-2-one
CID 116940614
(3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile
CID 95452478
(1R)-2-cyclopropyl-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 171199612
(3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile;hydrochloride
CID 171259839
1-(3,4,5-trimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine
CID 71492617
(1S)-1-(3,4,5-trimethoxyphenyl)pent-4-en-1-amine
CID 171219154
(1R,2S)-1-amino-4-methyl-1-(3,4,5-trimethoxyphenyl)pentan-2-ol;hydrochloride
CID 171160832

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5-trimethoxyphenyl)butane-1,3-diamine?
The IUPAC name of 1-(3,4,5-trimethoxyphenyl)butane-1,3-diamine (CID 116933323) is 1-(3,4,5-trimethoxyphenyl)butane-1,3-diamine.
What is the SMILES notation for 1-(3,4,5-trimethoxyphenyl)butane-1,3-diamine?
The canonical SMILES for 1-(3,4,5-trimethoxyphenyl)butane-1,3-diamine is COc1cc(C(N)CC(C)N)cc(OC)c1OC.
What is the InChIKey of 1-(3,4,5-trimethoxyphenyl)butane-1,3-diamine?
The InChIKey is VTUIXQCPPKOGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-8(14)5-10(15)9-6-11(16-2)13(18-4)12(7-9)17-3/h6-8,10H,5,14-15H2,1-4H3.
What are the key properties of 1-(3,4,5-trimethoxyphenyl)butane-1,3-diamine?
1-(3,4,5-trimethoxyphenyl)butane-1,3-diamine has a molecular weight of 254.33 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,5-trimethoxyphenyl)butane-1,3-diamine is sourced from PubChem (CID 116933323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).