1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[ethyl(propyl)amino]propan-1-one;methane

C16H29NO — CID 142186989

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[ethyl(propyl)amino]propan-1-one;methane
SMILESC.CCCN(CC)CCC(=O)C1CC2C=CC1C2
InChIInChI=1S/C15H25NO.CH4/c1-3-8-16(4-2)9-7-15(17)14-11-12-5-6-13(14)10-12;/h5-6,12-14H,3-4,7-11H2,1-2H3;1H4
InChIKeyISCOQTYGLYDHMV-UHFFFAOYSA-N
MW251.41 g/mol
LogP3.53
Rot. Bonds7

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[ethyl(propyl)amino]propan-1-one;methane

1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[ethyl(propyl)amino]propan-1-one;methane (PubChem CID 142186989) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[ethyl(propyl)amino]propan-1-one;methane.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[ethyl(propyl)amino]propan-1-one;methane
PubChem CID142186989
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[ethyl(propyl)amino]propan-1-one;methane
SMILESC.CCCN(CC)CCC(=O)C1CC2C=CC1C2
InChIInChI=1S/C15H25NO.CH4/c1-3-8-16(4-2)9-7-15(17)14-11-12-5-6-13(14)10-12;/h5-6,12-14H,3-4,7-11H2,1-2H3;1H4
InChIKeyISCOQTYGLYDHMV-UHFFFAOYSA-N
XLogP3.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(Bicyclo(2.2.1)hept-5-en-2-yl)-3-piperidinopropan-1-one
CID 12147988
1-(Bicyclo(2.2.1)hept-5-en-2-yl)-3-piperidinopropan-1-one hydrochloride
CID 44146755
1-((1RS,2SR(alpha Hydrogen),4RS)-bicyclo(2.2.1)hept-5-en-2-yl)-3-(piperidin-1-yl)propan-1-one, exo form-
CID 71587744
2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-(cyclopropylmethyl)-N-propan-2-ylacetamide
CID 56751388
1-Bicyclo(2.2.1)hept-5-EN-2-YL-3-dimethylamino-propan-1-one
CID 3301102
N,N-Diethylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 19810804
1-(Bicyclo[2.2.1]hept-5-en-2-yl)-4-(dimethylamino)butan-1-one
CID 21416500
5-Dimethylaminoacetyl-2-Norbornene
CID 21416502
2-octyl-N,N-dipropylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 53828415
3-methyl-N,N-dioctylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 54404157
(15Z,18Z)-1-(dimethylamino)-6-[(9Z,12Z)-octadeca-9,12-dienyl]tetracosa-15,18-dien-3-one
CID 58069557
15-[(1R)-cyclopent-2-en-1-yl]-1-(dimethylamino)pentadecan-5-one
CID 58163574

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[ethyl(propyl)amino]propan-1-one;methane?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[ethyl(propyl)amino]propan-1-one;methane (CID 142186989) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[ethyl(propyl)amino]propan-1-one;methane.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[ethyl(propyl)amino]propan-1-one;methane?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[ethyl(propyl)amino]propan-1-one;methane is C.CCCN(CC)CCC(=O)C1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[ethyl(propyl)amino]propan-1-one;methane?
The InChIKey is ISCOQTYGLYDHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO.CH4/c1-3-8-16(4-2)9-7-15(17)14-11-12-5-6-13(14)10-12;/h5-6,12-14H,3-4,7-11H2,1-2H3;1H4.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[ethyl(propyl)amino]propan-1-one;methane?
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[ethyl(propyl)amino]propan-1-one;methane has a molecular weight of 251.41 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[ethyl(propyl)amino]propan-1-one;methane is sourced from PubChem (CID 142186989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).