N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-methoxypropan-1-amine

C12H21NO — CID 18557371

IUPACN-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-methoxypropan-1-amine
SMILESCOCCCNC[C@@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C12H21NO/c1-14-6-2-5-13-9-12-8-10-3-4-11(12)7-10/h3-4,10-13H,2,5-9H2,1H3/t10-,11+,12-/m0/s1
InChIKeyOIXGKKUCOVLVGH-TUAOUCFPSA-N
MW195.31 g/mol
LogP1.82
Rot. Bonds6

About N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-methoxypropan-1-amine

N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-methoxypropan-1-amine (PubChem CID 18557371) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-methoxypropan-1-amine.

Molecular Properties

Compound NameN-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-methoxypropan-1-amine
PubChem CID18557371
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC NameN-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-methoxypropan-1-amine
SMILESCOCCCNC[C@@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C12H21NO/c1-14-6-2-5-13-9-12-8-10-3-4-11(12)7-10/h3-4,10-13H,2,5-9H2,1H3/t10-,11+,12-/m0/s1
InChIKeyOIXGKKUCOVLVGH-TUAOUCFPSA-N
XLogP1.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-methoxypropan-1-amine?
The IUPAC name of N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-methoxypropan-1-amine (CID 18557371) is N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-methoxypropan-1-amine.
What is the SMILES notation for N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-methoxypropan-1-amine?
The canonical SMILES for N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-methoxypropan-1-amine is COCCCNC[C@@H]1C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-methoxypropan-1-amine?
The InChIKey is OIXGKKUCOVLVGH-TUAOUCFPSA-N. The full InChI is InChI=1S/C12H21NO/c1-14-6-2-5-13-9-12-8-10-3-4-11(12)7-10/h3-4,10-13H,2,5-9H2,1H3/t10-,11+,12-/m0/s1.
What are the key properties of N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-methoxypropan-1-amine?
N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-methoxypropan-1-amine has a molecular weight of 195.31 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-methoxypropan-1-amine is sourced from PubChem (CID 18557371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).