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

C14H24N2O3 — CID 115137960

IUPAC3-methyl-2-N-(3,4,5-trimethoxyphenyl)butane-1,2-diamine
SMILESCOc1cc(NC(CN)C(C)C)cc(OC)c1OC
InChIInChI=1S/C14H24N2O3/c1-9(2)11(8-15)16-10-6-12(17-3)14(19-5)13(7-10)18-4/h6-7,9,11,16H,8,15H2,1-5H3
InChIKeyGSOIHUJPVBCAGA-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.11
Rot. Bonds7

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

3-methyl-2-N-(3,4,5-trimethoxyphenyl)butane-1,2-diamine (PubChem CID 115137960) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-methyl-2-N-(3,4,5-trimethoxyphenyl)butane-1,2-diamine.

Molecular Properties

Compound Name3-methyl-2-N-(3,4,5-trimethoxyphenyl)butane-1,2-diamine
PubChem CID115137960
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name3-methyl-2-N-(3,4,5-trimethoxyphenyl)butane-1,2-diamine
SMILESCOc1cc(NC(CN)C(C)C)cc(OC)c1OC
InChIInChI=1S/C14H24N2O3/c1-9(2)11(8-15)16-10-6-12(17-3)14(19-5)13(7-10)18-4/h6-7,9,11,16H,8,15H2,1-5H3
InChIKeyGSOIHUJPVBCAGA-UHFFFAOYSA-N
XLogP2.11
TPSA65.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trimethoxy-N-(2-methylpentan-3-yl)aniline
CID 43758510
2-[(3,4,5-trimethoxyphenyl)methoxy]propan-1-amine
CID 82353500
(2S)-3-methyl-2-N-phenylbutane-1,2-diamine
CID 25323651
N-(1-cyclobutylpropan-2-yl)-3,4,5-trimethoxyaniline
CID 115916875
3-amino-2-methoxy-N-(3,4,5-trimethoxyphenyl)propanamide
CID 106111011
3-methyl-2-N-pyridin-4-ylbutane-1,2-diamine
CID 65192390
(1S)-1-(3,4,5-trimethoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171199595
2-N-(3,4-difluorophenyl)-3-methylbutane-1,2-diamine
CID 115137890
2-N-(4-fluoro-3-methoxyphenyl)-3-methylhexane-1,2-diamine
CID 114839130
2-N-(3-bromophenyl)-3-methylbutane-1,2-diamine
CID 65377898
3,4,5-trimethoxy-N-(3-methoxy-2-methylpropyl)aniline
CID 116500691
4-fluoro-3-methoxy-N-(1-methoxy-3-methylbutan-2-yl)aniline
CID 114838484

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-N-(3,4,5-trimethoxyphenyl)butane-1,2-diamine?
The IUPAC name of 3-methyl-2-N-(3,4,5-trimethoxyphenyl)butane-1,2-diamine (CID 115137960) is 3-methyl-2-N-(3,4,5-trimethoxyphenyl)butane-1,2-diamine.
What is the SMILES notation for 3-methyl-2-N-(3,4,5-trimethoxyphenyl)butane-1,2-diamine?
The canonical SMILES for 3-methyl-2-N-(3,4,5-trimethoxyphenyl)butane-1,2-diamine is COc1cc(NC(CN)C(C)C)cc(OC)c1OC.
What is the InChIKey of 3-methyl-2-N-(3,4,5-trimethoxyphenyl)butane-1,2-diamine?
The InChIKey is GSOIHUJPVBCAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-9(2)11(8-15)16-10-6-12(17-3)14(19-5)13(7-10)18-4/h6-7,9,11,16H,8,15H2,1-5H3.
What are the key properties of 3-methyl-2-N-(3,4,5-trimethoxyphenyl)butane-1,2-diamine?
3-methyl-2-N-(3,4,5-trimethoxyphenyl)butane-1,2-diamine has a molecular weight of 268.36 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-N-(3,4,5-trimethoxyphenyl)butane-1,2-diamine is sourced from PubChem (CID 115137960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).