4-bromo-N-(3,3-diethoxypropyl)-2-methylaniline

C14H22BrNO2 — CID 81093406

IUPAC4-bromo-N-(3,3-diethoxypropyl)-2-methylaniline
SMILESCCOC(CCNc1ccc(Br)cc1C)OCC
InChIInChI=1S/C14H22BrNO2/c1-4-17-14(18-5-2)8-9-16-13-7-6-12(15)10-11(13)3/h6-7,10,14,16H,4-5,8-9H2,1-3H3
InChIKeyCLHVNASUPOUPHJ-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.96
Rot. Bonds8

About 4-bromo-N-(3,3-diethoxypropyl)-2-methylaniline

4-bromo-N-(3,3-diethoxypropyl)-2-methylaniline (PubChem CID 81093406) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is 4-bromo-N-(3,3-diethoxypropyl)-2-methylaniline.

Molecular Properties

Compound Name4-bromo-N-(3,3-diethoxypropyl)-2-methylaniline
PubChem CID81093406
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC Name4-bromo-N-(3,3-diethoxypropyl)-2-methylaniline
SMILESCCOC(CCNc1ccc(Br)cc1C)OCC
InChIInChI=1S/C14H22BrNO2/c1-4-17-14(18-5-2)8-9-16-13-7-6-12(15)10-11(13)3/h6-7,10,14,16H,4-5,8-9H2,1-3H3
InChIKeyCLHVNASUPOUPHJ-UHFFFAOYSA-N
XLogP3.96
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(3,3-diethoxypropyl)-2-fluoroaniline
CID 81093558
N-(3,3-diethoxypropyl)-4-fluoro-2-methylaniline
CID 81095045
4-bromo-N-ethyl-2-methylaniline
CID 23053407
2-chloro-N-(3,3-diethoxypropyl)-4-fluoroaniline
CID 81094478
4-bromo-2-methyl-N-[2-(3-methylbutoxy)ethyl]aniline
CID 55195414
4-bromo-N-heptyl-2-methylaniline
CID 43129195
4-bromo-N-(3-fluoropropyl)-2-methylaniline
CID 81105381
4-bromo-2-methyl-N-(3,3,3-trifluoropropyl)aniline
CID 64554167
2,5-dichloro-N-(3,3-diethoxypropyl)aniline
CID 81093702
4-bromo-N-(3-ethylsulfonylpropyl)-2-methylaniline
CID 65094187
N-(3,3-diethoxypropyl)-2-ethylaniline
CID 81094600
5-bromo-2-methyl-N-(2-propan-2-yloxyethyl)aniline
CID 61485193

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3,3-diethoxypropyl)-2-methylaniline?
The IUPAC name of 4-bromo-N-(3,3-diethoxypropyl)-2-methylaniline (CID 81093406) is 4-bromo-N-(3,3-diethoxypropyl)-2-methylaniline.
What is the SMILES notation for 4-bromo-N-(3,3-diethoxypropyl)-2-methylaniline?
The canonical SMILES for 4-bromo-N-(3,3-diethoxypropyl)-2-methylaniline is CCOC(CCNc1ccc(Br)cc1C)OCC.
What is the InChIKey of 4-bromo-N-(3,3-diethoxypropyl)-2-methylaniline?
The InChIKey is CLHVNASUPOUPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-4-17-14(18-5-2)8-9-16-13-7-6-12(15)10-11(13)3/h6-7,10,14,16H,4-5,8-9H2,1-3H3.
What are the key properties of 4-bromo-N-(3,3-diethoxypropyl)-2-methylaniline?
4-bromo-N-(3,3-diethoxypropyl)-2-methylaniline has a molecular weight of 316.24 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3,3-diethoxypropyl)-2-methylaniline is sourced from PubChem (CID 81093406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).