2-[(hex-5-en-2-ylamino)methyl]-4-methylpentanoic acid

C13H25NO2 — CID 122127883

IUPAC2-[(hex-5-en-2-ylamino)methyl]-4-methylpentanoic acid
SMILESC=CCCC(C)NCC(CC(C)C)C(=O)O
InChIInChI=1S/C13H25NO2/c1-5-6-7-11(4)14-9-12(13(15)16)8-10(2)3/h5,10-12,14H,1,6-9H2,2-4H3,(H,15,16)
InChIKeyWIGXILAWKSFCBP-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.68
Rot. Bonds9

About 2-[(hex-5-en-2-ylamino)methyl]-4-methylpentanoic acid

2-[(hex-5-en-2-ylamino)methyl]-4-methylpentanoic acid (PubChem CID 122127883) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-[(hex-5-en-2-ylamino)methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(hex-5-en-2-ylamino)methyl]-4-methylpentanoic acid
PubChem CID122127883
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name2-[(hex-5-en-2-ylamino)methyl]-4-methylpentanoic acid
SMILESC=CCCC(C)NCC(CC(C)C)C(=O)O
InChIInChI=1S/C13H25NO2/c1-5-6-7-11(4)14-9-12(13(15)16)8-10(2)3/h5,10-12,14H,1,6-9H2,2-4H3,(H,15,16)
InChIKeyWIGXILAWKSFCBP-UHFFFAOYSA-N
XLogP2.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(hex-5-en-2-ylamino)methyl]-4-methylpentanoic 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

2-[(4,4-dimethylpentan-2-ylamino)methyl]-4-methylpentanoic acid
CID 122128173
2-[(2-but-3-enoxyethylcarbamoylamino)methyl]-4-methylpentanoic acid
CID 106404779
4-methyl-2-[[1-(2-methylphenyl)propan-2-ylamino]methyl]pentanoic acid
CID 122127944
4-methyl-2-[(3-methylbutylamino)methyl]pentanoic acid
CID 122127985
3-(hex-5-en-2-ylamino)-N-methylpropanamide
CID 104581947
alumane;4-methyl-2-(2-methylpropyl)pentanoic acid
CID 173457515
N-hex-5-en-2-yl-4-methyl-2-morpholin-4-ylpentan-1-amine
CID 104581633
N-(2-ethoxypropyl)hex-5-en-2-amine
CID 104582728
4-methyl-2-[[1-(2-nitrophenyl)propan-2-ylamino]methyl]pentanoic acid
CID 122128168
2-[(2S)-hex-5-en-2-yl]propanedioic acid
CID 172869361
(3S)-3-methylhept-6-enoic acid
CID 11815469
(2S)-2-(hex-5-en-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 121457049

Frequently Asked Questions

What is the IUPAC name of 2-[(hex-5-en-2-ylamino)methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[(hex-5-en-2-ylamino)methyl]-4-methylpentanoic acid (CID 122127883) is 2-[(hex-5-en-2-ylamino)methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(hex-5-en-2-ylamino)methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[(hex-5-en-2-ylamino)methyl]-4-methylpentanoic acid is C=CCCC(C)NCC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[(hex-5-en-2-ylamino)methyl]-4-methylpentanoic acid?
The InChIKey is WIGXILAWKSFCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-5-6-7-11(4)14-9-12(13(15)16)8-10(2)3/h5,10-12,14H,1,6-9H2,2-4H3,(H,15,16).
What are the key properties of 2-[(hex-5-en-2-ylamino)methyl]-4-methylpentanoic acid?
2-[(hex-5-en-2-ylamino)methyl]-4-methylpentanoic acid has a molecular weight of 227.35 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(hex-5-en-2-ylamino)methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122127883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).