4-methylpentyl 4-(propan-2-ylamino)butanoate

C13H27NO2 — CID 61304079

IUPAC4-methylpentyl 4-(propan-2-ylamino)butanoate
SMILESCC(C)CCCOC(=O)CCCNC(C)C
InChIInChI=1S/C13H27NO2/c1-11(2)7-6-10-16-13(15)8-5-9-14-12(3)4/h11-12,14H,5-10H2,1-4H3
InChIKeyYIZYXDHAAVRVIW-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.74
Rot. Bonds9

About 4-methylpentyl 4-(propan-2-ylamino)butanoate

4-methylpentyl 4-(propan-2-ylamino)butanoate (PubChem CID 61304079) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 4-methylpentyl 4-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Name4-methylpentyl 4-(propan-2-ylamino)butanoate
PubChem CID61304079
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name4-methylpentyl 4-(propan-2-ylamino)butanoate
SMILESCC(C)CCCOC(=O)CCCNC(C)C
InChIInChI=1S/C13H27NO2/c1-11(2)7-6-10-16-13(15)8-5-9-14-12(3)4/h11-12,14H,5-10H2,1-4H3
InChIKeyYIZYXDHAAVRVIW-UHFFFAOYSA-N
XLogP2.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methylpentyl 4-(propan-2-ylamino)butanoate 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

bis(4-methylpentyl) heptadecanedioate
CID 87117081
hexyl 4-(propan-2-ylamino)butanoate
CID 61301912
1-O-methyl 6-O-(4-methylpentyl) hexanedioate
CID 91718008
4-methylpentyl 16-methylheptadecanoate
CID 118937191
bis(5-methylhexyl) nonanedioate
CID 134283781
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
10-methylundecyl 9-methyldecanoate
CID 139914472

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 4-(propan-2-ylamino)butanoate?
The IUPAC name of 4-methylpentyl 4-(propan-2-ylamino)butanoate (CID 61304079) is 4-methylpentyl 4-(propan-2-ylamino)butanoate.
What is the SMILES notation for 4-methylpentyl 4-(propan-2-ylamino)butanoate?
The canonical SMILES for 4-methylpentyl 4-(propan-2-ylamino)butanoate is CC(C)CCCOC(=O)CCCNC(C)C.
What is the InChIKey of 4-methylpentyl 4-(propan-2-ylamino)butanoate?
The InChIKey is YIZYXDHAAVRVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-11(2)7-6-10-16-13(15)8-5-9-14-12(3)4/h11-12,14H,5-10H2,1-4H3.
What are the key properties of 4-methylpentyl 4-(propan-2-ylamino)butanoate?
4-methylpentyl 4-(propan-2-ylamino)butanoate has a molecular weight of 229.36 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 4-(propan-2-ylamino)butanoate is sourced from PubChem (CID 61304079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).