3-(4,5-dimethoxy-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine

C18H31NO2 — CID 79837037

IUPAC3-(4,5-dimethoxy-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
SMILESCOc1cc(C)c(C(C)(C)CCNCC(C)C)cc1OC
InChIInChI=1S/C18H31NO2/c1-13(2)12-19-9-8-18(4,5)15-11-17(21-7)16(20-6)10-14(15)3/h10-11,13,19H,8-9,12H2,1-7H3
InChIKeyBSDJYZLJSPIEEQ-UHFFFAOYSA-N
MW293.45 g/mol
LogP3.93
Rot. Bonds8

About 3-(4,5-dimethoxy-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine

3-(4,5-dimethoxy-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine (PubChem CID 79837037) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 3-(4,5-dimethoxy-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name3-(4,5-dimethoxy-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
PubChem CID79837037
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name3-(4,5-dimethoxy-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
SMILESCOc1cc(C)c(C(C)(C)CCNCC(C)C)cc1OC
InChIInChI=1S/C18H31NO2/c1-13(2)12-19-9-8-18(4,5)15-11-17(21-7)16(20-6)10-14(15)3/h10-11,13,19H,8-9,12H2,1-7H3
InChIKeyBSDJYZLJSPIEEQ-UHFFFAOYSA-N
XLogP3.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(5-chloro-2-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 81033129
3-(5-fluoro-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 81035050
3-(4-chloro-3-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 81033271
3-(5-bromo-2-methylthiophen-3-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 79830232
2-(2-methoxy-5-methylphenyl)-4-(2-methylpropylamino)butan-2-ol
CID 66003662
3-methyl-N-(2-methylpropyl)-3-(2,4,5-trifluorophenyl)butan-1-amine
CID 103304899
2-(2-methoxyphenyl)-4-(2-methylpropylamino)butan-2-ol
CID 66002279
2-(5-chloro-2-methoxyphenyl)-4-(2-methylpropylamino)butan-2-ol
CID 66002672
3-(2,5-difluorophenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 79830832
3-(2-fluoro-4,5-dimethoxyphenyl)-3-methyl-N-propan-2-ylbutan-1-amine
CID 79830315
2-(3,4-dimethoxyphenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 62595876
4-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 81034908

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethoxy-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 3-(4,5-dimethoxy-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine (CID 79837037) is 3-(4,5-dimethoxy-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 3-(4,5-dimethoxy-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 3-(4,5-dimethoxy-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine is COc1cc(C)c(C(C)(C)CCNCC(C)C)cc1OC.
What is the InChIKey of 3-(4,5-dimethoxy-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine?
The InChIKey is BSDJYZLJSPIEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-13(2)12-19-9-8-18(4,5)15-11-17(21-7)16(20-6)10-14(15)3/h10-11,13,19H,8-9,12H2,1-7H3.
What are the key properties of 3-(4,5-dimethoxy-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine?
3-(4,5-dimethoxy-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine has a molecular weight of 293.45 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethoxy-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 79837037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).