methyl 4-(4-cyanobutylamino)-2-methylpentanoate

C12H22N2O2 — CID 104646277

IUPACmethyl 4-(4-cyanobutylamino)-2-methylpentanoate
SMILESCOC(=O)C(C)CC(C)NCCCCC#N
InChIInChI=1S/C12H22N2O2/c1-10(12(15)16-3)9-11(2)14-8-6-4-5-7-13/h10-11,14H,4-6,8-9H2,1-3H3
InChIKeyBAHVGKJFIRHQIC-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.86
Rot. Bonds8

About methyl 4-(4-cyanobutylamino)-2-methylpentanoate

methyl 4-(4-cyanobutylamino)-2-methylpentanoate (PubChem CID 104646277) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 4-(4-cyanobutylamino)-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 4-(4-cyanobutylamino)-2-methylpentanoate
PubChem CID104646277
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Namemethyl 4-(4-cyanobutylamino)-2-methylpentanoate
SMILESCOC(=O)C(C)CC(C)NCCCCC#N
InChIInChI=1S/C12H22N2O2/c1-10(12(15)16-3)9-11(2)14-8-6-4-5-7-13/h10-11,14H,4-6,8-9H2,1-3H3
InChIKeyBAHVGKJFIRHQIC-UHFFFAOYSA-N
XLogP1.86
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-cyanopropylamino)butanamide
CID 104537137
methyl 2-methyl-4-(3-methylsulfanylpropylamino)pentanoate
CID 104646397
methyl 2-methyl-4-(2-methylpropylamino)pentanoate
CID 104645979
methyl 3-(3-cyanopropylsulfinyl)-2-methylpropanoate
CID 66114462
methyl 2-methyl-4-[[(E)-pent-3-enyl]amino]pentanoate
CID 104646363
methyl 4-[(1-hydroxycyclobutyl)methylamino]-2-methylpentanoate
CID 104646340
methyl (2S)-3-cyano-2-methylpropanoate
CID 92939013
5-(pentan-2-ylamino)pentanenitrile
CID 60689862
methyl 2-methyl-4-(propan-2-ylamino)pentanoate
CID 104646065
methyl 4-[(2-methoxy-2-methylpropyl)amino]-2-methylpentanoate
CID 104646437
methyl 4-(2-chloroprop-2-enylamino)-2-methylpentanoate
CID 104646630
CID 58391087
CID 58391087

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-cyanobutylamino)-2-methylpentanoate?
The IUPAC name of methyl 4-(4-cyanobutylamino)-2-methylpentanoate (CID 104646277) is methyl 4-(4-cyanobutylamino)-2-methylpentanoate.
What is the SMILES notation for methyl 4-(4-cyanobutylamino)-2-methylpentanoate?
The canonical SMILES for methyl 4-(4-cyanobutylamino)-2-methylpentanoate is COC(=O)C(C)CC(C)NCCCCC#N.
What is the InChIKey of methyl 4-(4-cyanobutylamino)-2-methylpentanoate?
The InChIKey is BAHVGKJFIRHQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-10(12(15)16-3)9-11(2)14-8-6-4-5-7-13/h10-11,14H,4-6,8-9H2,1-3H3.
What are the key properties of methyl 4-(4-cyanobutylamino)-2-methylpentanoate?
methyl 4-(4-cyanobutylamino)-2-methylpentanoate has a molecular weight of 226.32 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-cyanobutylamino)-2-methylpentanoate is sourced from PubChem (CID 104646277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).