2-(benzylamino)-2-methylheptanoic acid

C15H23NO2 — CID 80557654

IUPAC2-(benzylamino)-2-methylheptanoic acid
SMILESCCCCCC(C)(NCc1ccccc1)C(=O)O
InChIInChI=1S/C15H23NO2/c1-3-4-8-11-15(2,14(17)18)16-12-13-9-6-5-7-10-13/h5-7,9-10,16H,3-4,8,11-12H2,1-2H3,(H,17,18)
InChIKeyWPMUWLJRHZMFRM-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.20
Rot. Bonds8

About 2-(benzylamino)-2-methylheptanoic acid

2-(benzylamino)-2-methylheptanoic acid (PubChem CID 80557654) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 2-(benzylamino)-2-methylheptanoic acid.

Molecular Properties

Compound Name2-(benzylamino)-2-methylheptanoic acid
PubChem CID80557654
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name2-(benzylamino)-2-methylheptanoic acid
SMILESCCCCCC(C)(NCc1ccccc1)C(=O)O
InChIInChI=1S/C15H23NO2/c1-3-4-8-11-15(2,14(17)18)16-12-13-9-6-5-7-10-13/h5-7,9-10,16H,3-4,8,11-12H2,1-2H3,(H,17,18)
InChIKeyWPMUWLJRHZMFRM-UHFFFAOYSA-N
XLogP3.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.20
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

N-benzyl-2-methylnonan-2-amine
CID 54410414
N-benzyl-2-methyltridecan-2-amine;hydrochloride
CID 173095705
2-[(4-bromophenyl)methylamino]-2-methylpentanoic acid
CID 43619765
(3S)-3,7-bis(benzylamino)-3-methylheptan-2-one
CID 126626779
2-methyl-2-[(3-methylphenyl)methylamino]pentanoic acid
CID 43619529
2-[(4-methoxyphenyl)methylamino]-2-methylpentanoic acid
CID 43619594
(2R)-2-methyl-2-(phenylmethoxyamino)hexanoic acid
CID 142647385
2-[[3-(methoxymethyl)phenyl]methylamino]-2-methylpentanoic acid
CID 61342159
3-(benzylamino)-3-undecylpentane-1,5-diol
CID 19864613
2-benzyl-2-pentylpropanedioic acid
CID 141045476
2-[(4-ethylphenyl)methylamino]-2-methylbutanoic acid
CID 79801788
2-methyl-2-[(3-propoxyphenyl)methylamino]pentanoic acid
CID 65055831

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-2-methylheptanoic acid?
The IUPAC name of 2-(benzylamino)-2-methylheptanoic acid (CID 80557654) is 2-(benzylamino)-2-methylheptanoic acid.
What is the SMILES notation for 2-(benzylamino)-2-methylheptanoic acid?
The canonical SMILES for 2-(benzylamino)-2-methylheptanoic acid is CCCCCC(C)(NCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(benzylamino)-2-methylheptanoic acid?
The InChIKey is WPMUWLJRHZMFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-3-4-8-11-15(2,14(17)18)16-12-13-9-6-5-7-10-13/h5-7,9-10,16H,3-4,8,11-12H2,1-2H3,(H,17,18).
What are the key properties of 2-(benzylamino)-2-methylheptanoic acid?
2-(benzylamino)-2-methylheptanoic acid has a molecular weight of 249.35 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-2-methylheptanoic acid is sourced from PubChem (CID 80557654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).