N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1-ethoxy-3-methylbutan-2-amine

C16H29NO — CID 114114880

IUPACN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1-ethoxy-3-methylbutan-2-amine
SMILESCCOCC(NC(C)C1CC2C=CC1C2)C(C)C
InChIInChI=1S/C16H29NO/c1-5-18-10-16(11(2)3)17-12(4)15-9-13-6-7-14(15)8-13/h6-7,11-17H,5,8-10H2,1-4H3
InChIKeyISPSXGPOSJADHD-UHFFFAOYSA-N
MW251.41 g/mol
LogP3.24
Rot. Bonds7

About N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1-ethoxy-3-methylbutan-2-amine

N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1-ethoxy-3-methylbutan-2-amine (PubChem CID 114114880) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1-ethoxy-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1-ethoxy-3-methylbutan-2-amine
PubChem CID114114880
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC NameN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1-ethoxy-3-methylbutan-2-amine
SMILESCCOCC(NC(C)C1CC2C=CC1C2)C(C)C
InChIInChI=1S/C16H29NO/c1-5-18-10-16(11(2)3)17-12(4)15-9-13-6-7-14(15)8-13/h6-7,11-17H,5,8-10H2,1-4H3
InChIKeyISPSXGPOSJADHD-UHFFFAOYSA-N
XLogP3.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.24
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

1-ethoxy-3-methyl-N-propan-2-ylbutan-2-amine
CID 103845943
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-(ethoxymethyl)aniline
CID 43792097
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(cyclohexylmethyl)ethanamine
CID 43775634
3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-4,4-dimethylpentan-1-ol
CID 106349050
2-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]propanoic acid
CID 61499787
4-N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1-N,1-N-diethylpentane-1,4-diamine
CID 43761165
methyl 4-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]butanoate
CID 60782530
methyl 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]propanoate
CID 43774728
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[1-(4-propan-2-ylphenyl)ethyl]ethanamine
CID 43784498
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]ethanamine
CID 43786850
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1-(4-fluorophenyl)propan-2-amine
CID 62995231
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-N',N'-diethylethane-1,2-diamine
CID 43761798

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1-ethoxy-3-methylbutan-2-amine?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1-ethoxy-3-methylbutan-2-amine (CID 114114880) is N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1-ethoxy-3-methylbutan-2-amine.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1-ethoxy-3-methylbutan-2-amine?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1-ethoxy-3-methylbutan-2-amine is CCOCC(NC(C)C1CC2C=CC1C2)C(C)C.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1-ethoxy-3-methylbutan-2-amine?
The InChIKey is ISPSXGPOSJADHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-5-18-10-16(11(2)3)17-12(4)15-9-13-6-7-14(15)8-13/h6-7,11-17H,5,8-10H2,1-4H3.
What are the key properties of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1-ethoxy-3-methylbutan-2-amine?
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1-ethoxy-3-methylbutan-2-amine has a molecular weight of 251.41 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1-ethoxy-3-methylbutan-2-amine is sourced from PubChem (CID 114114880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).