3-(2-bromo-5-methoxyphenyl)-1,1-diethoxypropan-2-amine

C14H22BrNO3 — CID 79495380

IUPAC3-(2-bromo-5-methoxyphenyl)-1,1-diethoxypropan-2-amine
SMILESCCOC(OCC)C(N)Cc1cc(OC)ccc1Br
InChIInChI=1S/C14H22BrNO3/c1-4-18-14(19-5-2)13(16)9-10-8-11(17-3)6-7-12(10)15/h6-8,13-14H,4-5,9,16H2,1-3H3
InChIKeyZGLJJTCBENUCEY-UHFFFAOYSA-N
MW332.24 g/mol
LogP2.73
Rot. Bonds8

About 3-(2-bromo-5-methoxyphenyl)-1,1-diethoxypropan-2-amine

3-(2-bromo-5-methoxyphenyl)-1,1-diethoxypropan-2-amine (PubChem CID 79495380) has the molecular formula C14H22BrNO3 and a molecular weight of 332.24 g/mol. Its IUPAC name is 3-(2-bromo-5-methoxyphenyl)-1,1-diethoxypropan-2-amine.

Molecular Properties

Compound Name3-(2-bromo-5-methoxyphenyl)-1,1-diethoxypropan-2-amine
PubChem CID79495380
Molecular FormulaC14H22BrNO3
Molecular Weight332.24 g/mol
Exact Mass331.08
IUPAC Name3-(2-bromo-5-methoxyphenyl)-1,1-diethoxypropan-2-amine
SMILESCCOC(OCC)C(N)Cc1cc(OC)ccc1Br
InChIInChI=1S/C14H22BrNO3/c1-4-18-14(19-5-2)13(16)9-10-8-11(17-3)6-7-12(10)15/h6-8,13-14H,4-5,9,16H2,1-3H3
InChIKeyZGLJJTCBENUCEY-UHFFFAOYSA-N
XLogP2.73
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-5-methoxyphenyl)pentan-2-amine
CID 65325502
1-(2-bromo-5-methoxyphenyl)-3-cyclopropylbutan-2-amine
CID 115862327
2-(2-bromo-5-methoxyphenyl)-1-(4-ethoxyphenyl)ethanamine
CID 115862312
[1-(2-bromo-5-methoxyphenyl)-4-ethoxybutan-2-yl]hydrazine
CID 105309540
1-(6-bicyclo[3.1.0]hexanyl)-2-(2-bromo-5-methoxyphenyl)ethanamine
CID 115862194
2-(2-bromo-5-methoxyphenyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanamine
CID 115862299
1-(2-bromo-5-methoxyphenyl)-N-ethylpropan-2-amine
CID 65325217
4-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-amine
CID 81013376
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-ol
CID 65328089
1-bromo-2-(3-chloro-2-methylbutyl)-4-methoxybenzene
CID 65326952
1-(2-bromo-5-methoxyphenyl)-3-(3-ethoxycyclobutyl)propan-2-amine
CID 103168715
[1-(2-bromo-5-methoxyphenyl)-3-ethoxy-3-ethylpentan-2-yl]hydrazine
CID 105275091

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-methoxyphenyl)-1,1-diethoxypropan-2-amine?
The IUPAC name of 3-(2-bromo-5-methoxyphenyl)-1,1-diethoxypropan-2-amine (CID 79495380) is 3-(2-bromo-5-methoxyphenyl)-1,1-diethoxypropan-2-amine.
What is the SMILES notation for 3-(2-bromo-5-methoxyphenyl)-1,1-diethoxypropan-2-amine?
The canonical SMILES for 3-(2-bromo-5-methoxyphenyl)-1,1-diethoxypropan-2-amine is CCOC(OCC)C(N)Cc1cc(OC)ccc1Br.
What is the InChIKey of 3-(2-bromo-5-methoxyphenyl)-1,1-diethoxypropan-2-amine?
The InChIKey is ZGLJJTCBENUCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO3/c1-4-18-14(19-5-2)13(16)9-10-8-11(17-3)6-7-12(10)15/h6-8,13-14H,4-5,9,16H2,1-3H3.
What are the key properties of 3-(2-bromo-5-methoxyphenyl)-1,1-diethoxypropan-2-amine?
3-(2-bromo-5-methoxyphenyl)-1,1-diethoxypropan-2-amine has a molecular weight of 332.24 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-methoxyphenyl)-1,1-diethoxypropan-2-amine is sourced from PubChem (CID 79495380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).