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

C16H29NO — CID 43770114

IUPACN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-(2-methylpropoxy)propan-1-amine
SMILESCC(C)COCCCNC(C)C1CC2C=CC1C2
InChIInChI=1S/C16H29NO/c1-12(2)11-18-8-4-7-17-13(3)16-10-14-5-6-15(16)9-14/h5-6,12-17H,4,7-11H2,1-3H3
InChIKeyUXPYNSJYQOCPGF-UHFFFAOYSA-N
MW251.41 g/mol
LogP3.24
Rot. Bonds8

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

N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-(2-methylpropoxy)propan-1-amine (PubChem CID 43770114) 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]-3-(2-methylpropoxy)propan-1-amine.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-(2-methylpropoxy)propan-1-amine
PubChem CID43770114
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC NameN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-(2-methylpropoxy)propan-1-amine
SMILESCC(C)COCCCNC(C)C1CC2C=CC1C2
InChIInChI=1S/C16H29NO/c1-12(2)11-18-8-4-7-17-13(3)16-10-14-5-6-15(16)9-14/h5-6,12-17H,4,7-11H2,1-3H3
InChIKeyUXPYNSJYQOCPGF-UHFFFAOYSA-N
XLogP3.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 63826425
3-[1-(2-Bicyclo[2.2.1]hept-5-enyl)ethylamino]-2,2-difluoropropan-1-ol
CID 106172948
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[2-(2,2-difluoroethoxy)ethyl]ethanamine
CID 114126876
N-propan-2-yl-3-[3-[3-(propan-2-ylamino)propyl]-2-bicyclo[2.2.1]hept-5-enyl]propan-1-amine
CID 139890010
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-ethylpropan-2-amine
CID 174191043
[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-(3-methoxypropyl)azanium
CID 11921213
N-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-methoxypropan-1-amine
CID 11921214
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-(3-methoxypropyl)azanium
CID 11921215
N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-methoxypropan-1-amine
CID 11921216
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methoxypropan-1-amine
CID 16350000
[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-(3-methoxypropyl)azanium
CID 18557370
N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-methoxypropan-1-amine
CID 18557371

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-(2-methylpropoxy)propan-1-amine?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-(2-methylpropoxy)propan-1-amine (CID 43770114) is N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-(2-methylpropoxy)propan-1-amine.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-(2-methylpropoxy)propan-1-amine?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-(2-methylpropoxy)propan-1-amine is CC(C)COCCCNC(C)C1CC2C=CC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-(2-methylpropoxy)propan-1-amine?
The InChIKey is UXPYNSJYQOCPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-12(2)11-18-8-4-7-17-13(3)16-10-14-5-6-15(16)9-14/h5-6,12-17H,4,7-11H2,1-3H3.
What are the key properties of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-(2-methylpropoxy)propan-1-amine?
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-(2-methylpropoxy)propan-1-amine has a molecular weight of 251.41 g/mol, XLogP of 3.24, 8 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]-3-(2-methylpropoxy)propan-1-amine is sourced from PubChem (CID 43770114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).