methyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methylpentanoate

C16H29NO2 — CID 103276429

IUPACmethyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methylpentanoate
SMILESCCC(C)C(NCC1CC(C)=CC(C)C1)C(=O)OC
InChIInChI=1S/C16H29NO2/c1-6-13(4)15(16(18)19-5)17-10-14-8-11(2)7-12(3)9-14/h7,11,13-15,17H,6,8-10H2,1-5H3
InChIKeyLDEDDFZXPFXPBS-UHFFFAOYSA-N
MW267.41 g/mol
LogP3.16
Rot. Bonds6

About methyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methylpentanoate

methyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methylpentanoate (PubChem CID 103276429) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is methyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methylpentanoate
PubChem CID103276429
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Namemethyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methylpentanoate
SMILESCCC(C)C(NCC1CC(C)=CC(C)C1)C(=O)OC
InChIInChI=1S/C16H29NO2/c1-6-13(4)15(16(18)19-5)17-10-14-8-11(2)7-12(3)9-14/h7,11,13-15,17H,6,8-10H2,1-5H3
InChIKeyLDEDDFZXPFXPBS-UHFFFAOYSA-N
XLogP3.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.16
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

methyl (2S)-2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methylbutanoate
CID 103276353
methyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4-methylpentanoate
CID 103276300
methyl 2-(cyclopropylmethylamino)-3-methylpentanoate
CID 43732464
ethyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]acetate
CID 103276524
2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methylbutan-1-ol
CID 103276887
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 103276877
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]propan-1-amine
CID 103275920
2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]oxyacetamide
CID 103277030
2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]acetic acid
CID 103276172
1-cyclobutyl-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]methanamine
CID 103276186
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 103276062
1-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-ethylpentan-2-ol
CID 114168296

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methylpentanoate?
The IUPAC name of methyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methylpentanoate (CID 103276429) is methyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methylpentanoate is CCC(C)C(NCC1CC(C)=CC(C)C1)C(=O)OC.
What is the InChIKey of methyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methylpentanoate?
The InChIKey is LDEDDFZXPFXPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2/c1-6-13(4)15(16(18)19-5)17-10-14-8-11(2)7-12(3)9-14/h7,11,13-15,17H,6,8-10H2,1-5H3.
What are the key properties of methyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methylpentanoate?
methyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methylpentanoate has a molecular weight of 267.41 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methylpentanoate is sourced from PubChem (CID 103276429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).