1-(3,4-diethoxyphenyl)-2-ethoxy-2-methylbutan-1-amine

C17H29NO3 — CID 116758530

IUPAC1-(3,4-diethoxyphenyl)-2-ethoxy-2-methylbutan-1-amine
SMILESCCOc1ccc(C(N)C(C)(CC)OCC)cc1OCC
InChIInChI=1S/C17H29NO3/c1-6-17(5,21-9-4)16(18)13-10-11-14(19-7-2)15(12-13)20-8-3/h10-12,16H,6-9,18H2,1-5H3
InChIKeyKLDBRMTZSRYKFY-UHFFFAOYSA-N
MW295.42 g/mol
LogP3.69
Rot. Bonds9

About 1-(3,4-diethoxyphenyl)-2-ethoxy-2-methylbutan-1-amine

1-(3,4-diethoxyphenyl)-2-ethoxy-2-methylbutan-1-amine (PubChem CID 116758530) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is 1-(3,4-diethoxyphenyl)-2-ethoxy-2-methylbutan-1-amine.

Molecular Properties

Compound Name1-(3,4-diethoxyphenyl)-2-ethoxy-2-methylbutan-1-amine
PubChem CID116758530
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name1-(3,4-diethoxyphenyl)-2-ethoxy-2-methylbutan-1-amine
SMILESCCOc1ccc(C(N)C(C)(CC)OCC)cc1OCC
InChIInChI=1S/C17H29NO3/c1-6-17(5,21-9-4)16(18)13-10-11-14(19-7-2)15(12-13)20-8-3/h10-12,16H,6-9,18H2,1-5H3
InChIKeyKLDBRMTZSRYKFY-UHFFFAOYSA-N
XLogP3.69
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(4-ethoxy-3-methoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171250432
1-(3-bromo-4-ethoxyphenyl)-2,2-dimethylpropan-1-amine
CID 104657289
1-(3,4-diethoxyphenyl)prop-2-en-1-amine
CID 105000806
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine
CID 66512660
4-(1-chloro-2-ethylbutyl)-1,2-diethoxybenzene
CID 55199459
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171243156
methyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171250033
2-ethoxy-2-methyl-1-(2-methylphenyl)butan-1-amine
CID 116758612
1-(3,4-diethoxyphenyl)-2-methoxybutan-1-amine
CID 116715145
(1S)-1-(3,4-diethoxyphenyl)propan-1-ol
CID 82758130
2-amino-1-(3,4-diethoxyphenyl)ethanol
CID 18627975
(3S)-3-amino-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171250430

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethoxyphenyl)-2-ethoxy-2-methylbutan-1-amine?
The IUPAC name of 1-(3,4-diethoxyphenyl)-2-ethoxy-2-methylbutan-1-amine (CID 116758530) is 1-(3,4-diethoxyphenyl)-2-ethoxy-2-methylbutan-1-amine.
What is the SMILES notation for 1-(3,4-diethoxyphenyl)-2-ethoxy-2-methylbutan-1-amine?
The canonical SMILES for 1-(3,4-diethoxyphenyl)-2-ethoxy-2-methylbutan-1-amine is CCOc1ccc(C(N)C(C)(CC)OCC)cc1OCC.
What is the InChIKey of 1-(3,4-diethoxyphenyl)-2-ethoxy-2-methylbutan-1-amine?
The InChIKey is KLDBRMTZSRYKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-6-17(5,21-9-4)16(18)13-10-11-14(19-7-2)15(12-13)20-8-3/h10-12,16H,6-9,18H2,1-5H3.
What are the key properties of 1-(3,4-diethoxyphenyl)-2-ethoxy-2-methylbutan-1-amine?
1-(3,4-diethoxyphenyl)-2-ethoxy-2-methylbutan-1-amine has a molecular weight of 295.42 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethoxyphenyl)-2-ethoxy-2-methylbutan-1-amine is sourced from PubChem (CID 116758530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).