methyl 2-(cyclohex-3-en-1-ylmethylamino)-4-methylpentanoate

C14H25NO2 — CID 43688891

IUPACmethyl 2-(cyclohex-3-en-1-ylmethylamino)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCC1CC=CCC1
InChIInChI=1S/C14H25NO2/c1-11(2)9-13(14(16)17-3)15-10-12-7-5-4-6-8-12/h4-5,11-13,15H,6-10H2,1-3H3
InChIKeyIAPSGPAGGRLGHI-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.52
Rot. Bonds6

About methyl 2-(cyclohex-3-en-1-ylmethylamino)-4-methylpentanoate

methyl 2-(cyclohex-3-en-1-ylmethylamino)-4-methylpentanoate (PubChem CID 43688891) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is methyl 2-(cyclohex-3-en-1-ylmethylamino)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(cyclohex-3-en-1-ylmethylamino)-4-methylpentanoate
PubChem CID43688891
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Namemethyl 2-(cyclohex-3-en-1-ylmethylamino)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCC1CC=CCC1
InChIInChI=1S/C14H25NO2/c1-11(2)9-13(14(16)17-3)15-10-12-7-5-4-6-8-12/h4-5,11-13,15H,6-10H2,1-3H3
InChIKeyIAPSGPAGGRLGHI-UHFFFAOYSA-N
XLogP2.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclohex-3-en-1-ylmethylamino)-N,4-dimethylpentanamide
CID 43750476
2-(cyclohex-3-en-1-ylmethylamino)pentanoic acid
CID 83041207
(2R)-2-(cyclohex-3-en-1-ylmethylamino)-N-methylpropanamide
CID 103838457
methyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4-methylpentanoate
CID 103276300
propan-2-yl N-(cyclohex-3-en-1-ylmethyl)carbamate
CID 116655281
methyl 4-methyl-2-(pyrrolidin-2-ylmethylamino)pentanoate
CID 14048585
1-(cyclohex-3-en-1-ylmethyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea
CID 71915662
2-N-(cyclohex-3-en-1-ylmethyl)-3-methylbutane-1,2-diamine
CID 106345090
methyl (2R)-2-(cyclopropylmethylamino)butanoate
CID 67121985
methyl 2-(cyclopropylmethylamino)butanoate
CID 61001350
N-(cyclohex-3-en-1-ylmethyl)-1-methoxy-4-methylpentan-3-amine
CID 115713339
methyl 4-methyl-2-[(1-methylpiperidin-2-yl)methylamino]pentanoate
CID 55100278

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclohex-3-en-1-ylmethylamino)-4-methylpentanoate?
The IUPAC name of methyl 2-(cyclohex-3-en-1-ylmethylamino)-4-methylpentanoate (CID 43688891) is methyl 2-(cyclohex-3-en-1-ylmethylamino)-4-methylpentanoate.
What is the SMILES notation for methyl 2-(cyclohex-3-en-1-ylmethylamino)-4-methylpentanoate?
The canonical SMILES for methyl 2-(cyclohex-3-en-1-ylmethylamino)-4-methylpentanoate is COC(=O)C(CC(C)C)NCC1CC=CCC1.
What is the InChIKey of methyl 2-(cyclohex-3-en-1-ylmethylamino)-4-methylpentanoate?
The InChIKey is IAPSGPAGGRLGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-11(2)9-13(14(16)17-3)15-10-12-7-5-4-6-8-12/h4-5,11-13,15H,6-10H2,1-3H3.
What are the key properties of methyl 2-(cyclohex-3-en-1-ylmethylamino)-4-methylpentanoate?
methyl 2-(cyclohex-3-en-1-ylmethylamino)-4-methylpentanoate has a molecular weight of 239.36 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclohex-3-en-1-ylmethylamino)-4-methylpentanoate is sourced from PubChem (CID 43688891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).