2-amino-2-[(4-bromophenyl)methyl]hexanoic acid

C13H18BrNO2 — CID 175669821

IUPAC2-amino-2-[(4-bromophenyl)methyl]hexanoic acid
SMILESCCCCC(N)(Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H18BrNO2/c1-2-3-8-13(15,12(16)17)9-10-4-6-11(14)7-5-10/h4-7H,2-3,8-9,15H2,1H3,(H,16,17)
InChIKeyJJPKSFXVDGJLNG-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.96
Rot. Bonds6

About 2-amino-2-[(4-bromophenyl)methyl]hexanoic acid

2-amino-2-[(4-bromophenyl)methyl]hexanoic acid (PubChem CID 175669821) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-amino-2-[(4-bromophenyl)methyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-2-[(4-bromophenyl)methyl]hexanoic acid
PubChem CID175669821
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name2-amino-2-[(4-bromophenyl)methyl]hexanoic acid
SMILESCCCCC(N)(Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H18BrNO2/c1-2-3-8-13(15,12(16)17)9-10-4-6-11(14)7-5-10/h4-7H,2-3,8-9,15H2,1H3,(H,16,17)
InChIKeyJJPKSFXVDGJLNG-UHFFFAOYSA-N
XLogP2.96
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-2-benzylpentanoic acid
CID 24974249
2-amino-2-benzylhexanamide
CID 174812463
2-amino-2-[(4-hydroxyphenyl)methyl]butanoic acid
CID 69408244
(2S)-2-amino-2-[(4-chlorophenyl)methyl]butanoic acid
CID 70178443
2-amino-4-(4-bromophenyl)-2-methylbutanoic acid
CID 56687127
2-amino-2-(4-bromophenyl)pentanoic acid
CID 83743848
2-ethyl-2-[(4-fluorophenyl)methyl]hexanoic acid
CID 62738535
(2S)-2,4-diamino-2-benzylbutanoic acid
CID 70154199
2-amino-2-octadecylicosanoic acid
CID 18935913
(4-bromophenyl)methyl 2-amino-2-ethylbutanoate
CID 82823398
(4-bromophenyl)methyl 2-methylhexan-2-yl carbonate
CID 152845231
3-(4-bromophenyl)-2-methyl-2-propoxypropanoic acid
CID 67305906

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[(4-bromophenyl)methyl]hexanoic acid?
The IUPAC name of 2-amino-2-[(4-bromophenyl)methyl]hexanoic acid (CID 175669821) is 2-amino-2-[(4-bromophenyl)methyl]hexanoic acid.
What is the SMILES notation for 2-amino-2-[(4-bromophenyl)methyl]hexanoic acid?
The canonical SMILES for 2-amino-2-[(4-bromophenyl)methyl]hexanoic acid is CCCCC(N)(Cc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-amino-2-[(4-bromophenyl)methyl]hexanoic acid?
The InChIKey is JJPKSFXVDGJLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-2-3-8-13(15,12(16)17)9-10-4-6-11(14)7-5-10/h4-7H,2-3,8-9,15H2,1H3,(H,16,17).
What are the key properties of 2-amino-2-[(4-bromophenyl)methyl]hexanoic acid?
2-amino-2-[(4-bromophenyl)methyl]hexanoic acid has a molecular weight of 300.20 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[(4-bromophenyl)methyl]hexanoic acid is sourced from PubChem (CID 175669821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).