3-[1-(3-bromophenyl)propyl-ethylamino]butanoic acid

C15H22BrNO2 — CID 114079264

IUPAC3-[1-(3-bromophenyl)propyl-ethylamino]butanoic acid
SMILESCCC(c1cccc(Br)c1)N(CC)C(C)CC(=O)O
InChIInChI=1S/C15H22BrNO2/c1-4-14(12-7-6-8-13(16)10-12)17(5-2)11(3)9-15(18)19/h6-8,10-11,14H,4-5,9H2,1-3H3,(H,18,19)
InChIKeyAYXNVVFHAJKFQK-UHFFFAOYSA-N
MW328.25 g/mol
LogP4.09
Rot. Bonds7

About 3-[1-(3-bromophenyl)propyl-ethylamino]butanoic acid

3-[1-(3-bromophenyl)propyl-ethylamino]butanoic acid (PubChem CID 114079264) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is 3-[1-(3-bromophenyl)propyl-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[1-(3-bromophenyl)propyl-ethylamino]butanoic acid
PubChem CID114079264
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name3-[1-(3-bromophenyl)propyl-ethylamino]butanoic acid
SMILESCCC(c1cccc(Br)c1)N(CC)C(C)CC(=O)O
InChIInChI=1S/C15H22BrNO2/c1-4-14(12-7-6-8-13(16)10-12)17(5-2)11(3)9-15(18)19/h6-8,10-11,14H,4-5,9H2,1-3H3,(H,18,19)
InChIKeyAYXNVVFHAJKFQK-UHFFFAOYSA-N
XLogP4.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[1-(3-bromophenyl)propyl-ethylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[ethyl-[1-(4-hydroxyphenyl)propyl]amino]butanoic acid
CID 65060993
3-[ethyl(1-phenylbutyl)amino]butanoic acid
CID 65061148
3-bromo-3-(3-bromophenyl)propanoic acid
CID 11150960
1-(3-bromophenyl)-N-ethyl-N-propan-2-ylethane-1,2-diamine
CID 43265571
(3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid
CID 11673188
ethyl 3-(3-bromophenyl)-3-(diethylamino)propanoate
CID 64542038
(3S)-3-(3-bromophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 175090057
3-[(3-bromophenyl)methyl-methylamino]butanoic acid
CID 61416059
methyl 3-(3-bromophenyl)-3-(dimethylamino)propanoate
CID 116910238
3-[1-(3-bromophenyl)ethyl-propan-2-ylamino]propanoic acid
CID 65056761
2-(3-bromophenyl)-2-[ethyl(formyl)amino]acetic acid
CID 63688329
3-[1-[3-(difluoromethoxy)phenyl]ethyl-ethylamino]butanoic acid
CID 65060709

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromophenyl)propyl-ethylamino]butanoic acid?
The IUPAC name of 3-[1-(3-bromophenyl)propyl-ethylamino]butanoic acid (CID 114079264) is 3-[1-(3-bromophenyl)propyl-ethylamino]butanoic acid.
What is the SMILES notation for 3-[1-(3-bromophenyl)propyl-ethylamino]butanoic acid?
The canonical SMILES for 3-[1-(3-bromophenyl)propyl-ethylamino]butanoic acid is CCC(c1cccc(Br)c1)N(CC)C(C)CC(=O)O.
What is the InChIKey of 3-[1-(3-bromophenyl)propyl-ethylamino]butanoic acid?
The InChIKey is AYXNVVFHAJKFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-4-14(12-7-6-8-13(16)10-12)17(5-2)11(3)9-15(18)19/h6-8,10-11,14H,4-5,9H2,1-3H3,(H,18,19).
What are the key properties of 3-[1-(3-bromophenyl)propyl-ethylamino]butanoic acid?
3-[1-(3-bromophenyl)propyl-ethylamino]butanoic acid has a molecular weight of 328.25 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromophenyl)propyl-ethylamino]butanoic acid is sourced from PubChem (CID 114079264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).