N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]butan-1-amine

C12H21N — CID 98118034

IUPACN-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]butan-1-amine
SMILESCCCCNC[C@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C12H21N/c1-2-3-6-13-9-12-8-10-4-5-11(12)7-10/h4-5,10-13H,2-3,6-9H2,1H3/t10-,11-,12+/m0/s1
InChIKeyBSEXOBNMVGYDBZ-SDDRHHMPSA-N
MW179.31 g/mol
LogP2.59
Rot. Bonds5

About N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]butan-1-amine

N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]butan-1-amine (PubChem CID 98118034) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]butan-1-amine
PubChem CID98118034
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC NameN-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]butan-1-amine
SMILESCCCCNC[C@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C12H21N/c1-2-3-6-13-9-12-8-10-4-5-11(12)7-10/h4-5,10-13H,2-3,6-9H2,1H3/t10-,11-,12+/m0/s1
InChIKeyBSEXOBNMVGYDBZ-SDDRHHMPSA-N
XLogP2.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-ethoxypropan-1-amine
CID 98118056
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-ethoxybutan-1-amine
CID 115685518
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-ethoxyethanamine
CID 43778399
2-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]ethanol
CID 98042869
2-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]ethanol
CID 7236700
2-(2-bicyclo[2.2.1]hept-5-enylmethylamino)ethanol
CID 3154449
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-propan-2-yloxypropan-1-amine
CID 43225252
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,3-dimethylbutan-1-amine
CID 115685496
2-(2-bicyclo[2.2.1]hept-5-enyl)-N-butylacetamide
CID 20649897
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-methoxyethoxy)butan-1-amine
CID 115685556
(1R,4R)-5-butylbicyclo[2.2.1]hept-2-ene
CID 55250323
N-[2-(2-bicyclo[2.2.1]hept-5-enylmethylamino)ethyl]methanesulfonamide
CID 3598178

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]butan-1-amine?
The IUPAC name of N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]butan-1-amine (CID 98118034) is N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]butan-1-amine.
What is the SMILES notation for N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]butan-1-amine?
The canonical SMILES for N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]butan-1-amine is CCCCNC[C@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]butan-1-amine?
The InChIKey is BSEXOBNMVGYDBZ-SDDRHHMPSA-N. The full InChI is InChI=1S/C12H21N/c1-2-3-6-13-9-12-8-10-4-5-11(12)7-10/h4-5,10-13H,2-3,6-9H2,1H3/t10-,11-,12+/m0/s1.
What are the key properties of N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]butan-1-amine?
N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]butan-1-amine has a molecular weight of 179.31 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]butan-1-amine is sourced from PubChem (CID 98118034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).