6-amino-2-[(3-bromophenyl)methyl]hexanoic acid

C13H18BrNO2 — CID 104681509

IUPAC6-amino-2-[(3-bromophenyl)methyl]hexanoic acid
SMILESNCCCCC(Cc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C13H18BrNO2/c14-12-6-3-4-10(9-12)8-11(13(16)17)5-1-2-7-15/h3-4,6,9,11H,1-2,5,7-8,15H2,(H,16,17)
InChIKeyLNVPCEZIDRPYKJ-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.82
Rot. Bonds7

About 6-amino-2-[(3-bromophenyl)methyl]hexanoic acid

6-amino-2-[(3-bromophenyl)methyl]hexanoic acid (PubChem CID 104681509) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 6-amino-2-[(3-bromophenyl)methyl]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[(3-bromophenyl)methyl]hexanoic acid
PubChem CID104681509
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name6-amino-2-[(3-bromophenyl)methyl]hexanoic acid
SMILESNCCCCC(Cc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C13H18BrNO2/c14-12-6-3-4-10(9-12)8-11(13(16)17)5-1-2-7-15/h3-4,6,9,11H,1-2,5,7-8,15H2,(H,16,17)
InChIKeyLNVPCEZIDRPYKJ-UHFFFAOYSA-N
XLogP2.82
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid
CID 11962264
2-[(3-bromophenyl)methyl]-6,6,6-trifluorohexanoic acid
CID 115514742
6-amino-2-[[3-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 104681546
5-amino-2-[(3-hydroxyphenyl)methyl]pentanoic acid
CID 104681339
6-amino-2-[(3,4-dimethylphenyl)methyl]hexanoic acid
CID 104681350
2-[(3-bromophenyl)methyl]-4,4-difluorobutanoic acid
CID 79419133
6-amino-2-[(4-chlorophenyl)methyl]hexanoic acid
CID 104681512
ethyl (2S)-2-[(3-bromophenyl)methyl]-6-hydroxyhexanoate
CID 129383991
2-[(3-bromophenyl)methyl]-3-(2,6-dichlorophenyl)propanoic acid
CID 60794074
2-amino-5-(3-bromophenyl)pentanoic acid
CID 83664408
2-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793228
2-[(3-bromophenyl)methyl]-4-morpholin-4-ylbutanoic acid
CID 79417987

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(3-bromophenyl)methyl]hexanoic acid?
The IUPAC name of 6-amino-2-[(3-bromophenyl)methyl]hexanoic acid (CID 104681509) is 6-amino-2-[(3-bromophenyl)methyl]hexanoic acid.
What is the SMILES notation for 6-amino-2-[(3-bromophenyl)methyl]hexanoic acid?
The canonical SMILES for 6-amino-2-[(3-bromophenyl)methyl]hexanoic acid is NCCCCC(Cc1cccc(Br)c1)C(=O)O.
What is the InChIKey of 6-amino-2-[(3-bromophenyl)methyl]hexanoic acid?
The InChIKey is LNVPCEZIDRPYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c14-12-6-3-4-10(9-12)8-11(13(16)17)5-1-2-7-15/h3-4,6,9,11H,1-2,5,7-8,15H2,(H,16,17).
What are the key properties of 6-amino-2-[(3-bromophenyl)methyl]hexanoic acid?
6-amino-2-[(3-bromophenyl)methyl]hexanoic acid has a molecular weight of 300.20 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(3-bromophenyl)methyl]hexanoic acid is sourced from PubChem (CID 104681509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).