3-methyl-1-(2,4,5-trimethoxyphenyl)butane-1,3-diamine

C14H24N2O3 — CID 116933618

IUPAC3-methyl-1-(2,4,5-trimethoxyphenyl)butane-1,3-diamine
SMILESCOc1cc(OC)c(C(N)CC(C)(C)N)cc1OC
InChIInChI=1S/C14H24N2O3/c1-14(2,16)8-10(15)9-6-12(18-4)13(19-5)7-11(9)17-3/h6-7,10H,8,15-16H2,1-5H3
InChIKeyLKEYGRTVZPEXTP-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.84
Rot. Bonds6

About 3-methyl-1-(2,4,5-trimethoxyphenyl)butane-1,3-diamine

3-methyl-1-(2,4,5-trimethoxyphenyl)butane-1,3-diamine (PubChem CID 116933618) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-methyl-1-(2,4,5-trimethoxyphenyl)butane-1,3-diamine.

Molecular Properties

Compound Name3-methyl-1-(2,4,5-trimethoxyphenyl)butane-1,3-diamine
PubChem CID116933618
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name3-methyl-1-(2,4,5-trimethoxyphenyl)butane-1,3-diamine
SMILESCOc1cc(OC)c(C(N)CC(C)(C)N)cc1OC
InChIInChI=1S/C14H24N2O3/c1-14(2,16)8-10(15)9-6-12(18-4)13(19-5)7-11(9)17-3/h6-7,10H,8,15-16H2,1-5H3
InChIKeyLKEYGRTVZPEXTP-UHFFFAOYSA-N
XLogP1.84
TPSA79.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-3,3,3-trifluoro-1-(2,4,5-trimethoxyphenyl)propan-1-amine
CID 103694284
4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-amine
CID 115849727
(1S)-1-(2,4,5-trimethoxyphenyl)ethane-1,2-diamine
CID 66517496
(2R)-2-amino-2-(2,4,5-trimethoxyphenyl)ethanol
CID 42579772
1-(2,4-dimethoxy-3-methylphenyl)-3-methylbutane-1,3-diamine
CID 116933582
(1R)-2,2-dimethyl-1-(2,4,5-trimethoxyphenyl)propan-1-amine
CID 171246095
(1R)-4,4,4-trifluoro-1-(2,4,5-trimethoxyphenyl)butan-1-amine;hydrochloride
CID 171199538
(3S)-3-amino-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride
CID 171219089
1-(2,4,5-trimethoxyphenyl)but-3-yn-1-amine
CID 114976960
2-phenyl-1-(2,4,5-trimethoxyphenyl)ethanamine
CID 61077725
2-amino-2-(2,4,5-trimethoxyphenyl)ethanol;oxalic acid
CID 17389866
N'-ethyl-1-(2,4,5-trimethoxyphenyl)ethane-1,2-diamine
CID 116934954

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2,4,5-trimethoxyphenyl)butane-1,3-diamine?
The IUPAC name of 3-methyl-1-(2,4,5-trimethoxyphenyl)butane-1,3-diamine (CID 116933618) is 3-methyl-1-(2,4,5-trimethoxyphenyl)butane-1,3-diamine.
What is the SMILES notation for 3-methyl-1-(2,4,5-trimethoxyphenyl)butane-1,3-diamine?
The canonical SMILES for 3-methyl-1-(2,4,5-trimethoxyphenyl)butane-1,3-diamine is COc1cc(OC)c(C(N)CC(C)(C)N)cc1OC.
What is the InChIKey of 3-methyl-1-(2,4,5-trimethoxyphenyl)butane-1,3-diamine?
The InChIKey is LKEYGRTVZPEXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-14(2,16)8-10(15)9-6-12(18-4)13(19-5)7-11(9)17-3/h6-7,10H,8,15-16H2,1-5H3.
What are the key properties of 3-methyl-1-(2,4,5-trimethoxyphenyl)butane-1,3-diamine?
3-methyl-1-(2,4,5-trimethoxyphenyl)butane-1,3-diamine has a molecular weight of 268.36 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2,4,5-trimethoxyphenyl)butane-1,3-diamine is sourced from PubChem (CID 116933618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).