3-(dimethylamino)propyl 2-(4-bromophenyl)propanoate

C14H20BrNO2 — CID 11723132

IUPAC3-(dimethylamino)propyl 2-(4-bromophenyl)propanoate
SMILESCC(C(=O)OCCCN(C)C)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO2/c1-11(12-5-7-13(15)8-6-12)14(17)18-10-4-9-16(2)3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyYPVBHFBOCZAPQY-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.05
Rot. Bonds6

About 3-(dimethylamino)propyl 2-(4-bromophenyl)propanoate

3-(dimethylamino)propyl 2-(4-bromophenyl)propanoate (PubChem CID 11723132) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 2-(4-bromophenyl)propanoate.

Molecular Properties

Compound Name3-(dimethylamino)propyl 2-(4-bromophenyl)propanoate
PubChem CID11723132
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name3-(dimethylamino)propyl 2-(4-bromophenyl)propanoate
SMILESCC(C(=O)OCCCN(C)C)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO2/c1-11(12-5-7-13(15)8-6-12)14(17)18-10-4-9-16(2)3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyYPVBHFBOCZAPQY-UHFFFAOYSA-N
XLogP3.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-3-methylbutanamide
CID 110316878
pentyl 2-(4-methylphenyl)propanoate
CID 155662339
3-bromopropyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 11727156
6-[3-(dimethylamino)propyl-octadecanoylamino]hexyl 2-(4-benzoylphenyl)propanoate
CID 177352905
pentyl (2S)-2-phenylpropanoate
CID 70845237
3-(dimethylamino)propyl 3-methylbutanoate
CID 58070061
octyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 15274994
methyl (2S)-2-(4-bromophenyl)-2-[2-methoxyethyl(methyl)amino]acetate
CID 95980534
2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 10445655
3-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 82975362
3-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 82976384
2-(diethylamino)ethyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 135390819

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 2-(4-bromophenyl)propanoate?
The IUPAC name of 3-(dimethylamino)propyl 2-(4-bromophenyl)propanoate (CID 11723132) is 3-(dimethylamino)propyl 2-(4-bromophenyl)propanoate.
What is the SMILES notation for 3-(dimethylamino)propyl 2-(4-bromophenyl)propanoate?
The canonical SMILES for 3-(dimethylamino)propyl 2-(4-bromophenyl)propanoate is CC(C(=O)OCCCN(C)C)c1ccc(Br)cc1.
What is the InChIKey of 3-(dimethylamino)propyl 2-(4-bromophenyl)propanoate?
The InChIKey is YPVBHFBOCZAPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-11(12-5-7-13(15)8-6-12)14(17)18-10-4-9-16(2)3/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of 3-(dimethylamino)propyl 2-(4-bromophenyl)propanoate?
3-(dimethylamino)propyl 2-(4-bromophenyl)propanoate has a molecular weight of 314.22 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 2-(4-bromophenyl)propanoate is sourced from PubChem (CID 11723132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).