N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-methoxyethoxy)butan-1-amine

C15H27NO2 — CID 115685556

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-methoxyethoxy)butan-1-amine
SMILESCOCCOCCCCNCC1CC2C=CC1C2
InChIInChI=1S/C15H27NO2/c1-17-8-9-18-7-3-2-6-16-12-15-11-13-4-5-14(15)10-13/h4-5,13-16H,2-3,6-12H2,1H3
InChIKeyXKTOFPRYXFHXGL-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.23
Rot. Bonds10

About N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-methoxyethoxy)butan-1-amine

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-methoxyethoxy)butan-1-amine (PubChem CID 115685556) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-methoxyethoxy)butan-1-amine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-methoxyethoxy)butan-1-amine
PubChem CID115685556
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-methoxyethoxy)butan-1-amine
SMILESCOCCOCCCCNCC1CC2C=CC1C2
InChIInChI=1S/C15H27NO2/c1-17-8-9-18-7-3-2-6-16-12-15-11-13-4-5-14(15)10-13/h4-5,13-16H,2-3,6-12H2,1H3
InChIKeyXKTOFPRYXFHXGL-UHFFFAOYSA-N
XLogP2.23
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-ethoxybutan-1-amine
CID 115685518
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-ethoxypropan-1-amine
CID 98118056
N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]butan-1-amine
CID 98118034
5-[2-(2-methoxyethoxy)ethoxymethyl]bicyclo[2.2.1]hept-2-ene
CID 58241645
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-ethoxyethanamine
CID 43778399
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-propan-2-yloxypropan-1-amine
CID 43225252
5-(2-methoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene
CID 59169045
2-[2-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]ethoxy]ethanol
CID 124526562
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-(2-methoxyethoxy)butan-1-amine
CID 104693936
5-(3-methoxypropoxymethyl)bicyclo[2.2.1]hept-2-ene
CID 70640373
5-(8-methoxyoctyl)bicyclo[2.2.1]hept-2-ene
CID 59748193
2-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]ethanol
CID 98042869

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-methoxyethoxy)butan-1-amine?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-methoxyethoxy)butan-1-amine (CID 115685556) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-methoxyethoxy)butan-1-amine.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-methoxyethoxy)butan-1-amine?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-methoxyethoxy)butan-1-amine is COCCOCCCCNCC1CC2C=CC1C2.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-methoxyethoxy)butan-1-amine?
The InChIKey is XKTOFPRYXFHXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-17-8-9-18-7-3-2-6-16-12-15-11-13-4-5-14(15)10-13/h4-5,13-16H,2-3,6-12H2,1H3.
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-methoxyethoxy)butan-1-amine?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-methoxyethoxy)butan-1-amine has a molecular weight of 253.39 g/mol, XLogP of 2.23, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-methoxyethoxy)butan-1-amine is sourced from PubChem (CID 115685556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).