N-[2-(cyclohexen-1-yl)ethyl]-3-methoxybutan-2-amine

C13H25NO — CID 115704085

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-methoxybutan-2-amine
SMILESCOC(C)C(C)NCCC1=CCCCC1
InChIInChI=1S/C13H25NO/c1-11(12(2)15-3)14-10-9-13-7-5-4-6-8-13/h7,11-12,14H,4-6,8-10H2,1-3H3
InChIKeyZKQBXVIIJPJRMW-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.89
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-3-methoxybutan-2-amine

N-[2-(cyclohexen-1-yl)ethyl]-3-methoxybutan-2-amine (PubChem CID 115704085) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-methoxybutan-2-amine.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-methoxybutan-2-amine
PubChem CID115704085
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-methoxybutan-2-amine
SMILESCOC(C)C(C)NCCC1=CCCCC1
InChIInChI=1S/C13H25NO/c1-11(12(2)15-3)14-10-9-13-7-5-4-6-8-13/h7,11-12,14H,4-6,8-10H2,1-3H3
InChIKeyZKQBXVIIJPJRMW-UHFFFAOYSA-N
XLogP2.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[2-(cyclohexen-1-yl)ethyl]-3-methylbutan-2-amine
CID 28620859
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-1-methoxypropan-2-amine
CID 94473033
methyl 3-[2-(cyclopenten-1-yl)ethylamino]-2-methylbutanoate
CID 106173950
(1S)-N-[2-(cyclohexen-1-yl)ethyl]-1-phenylethanamine
CID 29052043
N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxyphenyl)butan-2-amine
CID 5147026
N-[2-(cyclohexen-1-yl)ethyl]-1-phenylethanamine;hydrobromide
CID 167864484
2-[2-(cyclohexen-1-yl)ethylamino]-4-methylpentanenitrile
CID 112511200
2-(cyclohexen-1-yl)-N-(dicyclopropylmethyl)ethanamine
CID 43362810
N-[2-(cyclohexen-1-yl)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 43110628
(2S)-2-amino-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 22690442
N-[2-(cyclohexen-1-yl)ethyl]-1-(5-methylfuran-2-yl)ethanamine
CID 43103195
methyl 2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoate
CID 3551359

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-methoxybutan-2-amine?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-methoxybutan-2-amine (CID 115704085) is N-[2-(cyclohexen-1-yl)ethyl]-3-methoxybutan-2-amine.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-methoxybutan-2-amine?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-methoxybutan-2-amine is COC(C)C(C)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-methoxybutan-2-amine?
The InChIKey is ZKQBXVIIJPJRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-11(12(2)15-3)14-10-9-13-7-5-4-6-8-13/h7,11-12,14H,4-6,8-10H2,1-3H3.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-methoxybutan-2-amine?
N-[2-(cyclohexen-1-yl)ethyl]-3-methoxybutan-2-amine has a molecular weight of 211.35 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3-methoxybutan-2-amine is sourced from PubChem (CID 115704085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).