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

C15H27NO — CID 43225977

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(2-methylpropoxy)propan-1-amine
SMILESCC(C)COCCCNCC1CC2C=CC1C2
InChIInChI=1S/C15H27NO/c1-12(2)11-17-7-3-6-16-10-15-9-13-4-5-14(15)8-13/h4-5,12-16H,3,6-11H2,1-2H3
InChIKeyIXLBYYXZLMEKKK-UHFFFAOYSA-N
MW237.39 g/mol
LogP2.85
Rot. Bonds8

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

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(2-methylpropoxy)propan-1-amine (PubChem CID 43225977) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(2-methylpropoxy)propan-1-amine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(2-methylpropoxy)propan-1-amine
PubChem CID43225977
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(2-methylpropoxy)propan-1-amine
SMILESCC(C)COCCCNCC1CC2C=CC1C2
InChIInChI=1S/C15H27NO/c1-12(2)11-17-7-3-6-16-10-15-9-13-4-5-14(15)8-13/h4-5,12-16H,3,6-11H2,1-2H3
InChIKeyIXLBYYXZLMEKKK-UHFFFAOYSA-N
XLogP2.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 52.85
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-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(2-methylpropoxy)propan-1-amine?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(2-methylpropoxy)propan-1-amine (CID 43225977) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(2-methylpropoxy)propan-1-amine.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(2-methylpropoxy)propan-1-amine?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(2-methylpropoxy)propan-1-amine is CC(C)COCCCNCC1CC2C=CC1C2.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(2-methylpropoxy)propan-1-amine?
The InChIKey is IXLBYYXZLMEKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO/c1-12(2)11-17-7-3-6-16-10-15-9-13-4-5-14(15)8-13/h4-5,12-16H,3,6-11H2,1-2H3.
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(2-methylpropoxy)propan-1-amine?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(2-methylpropoxy)propan-1-amine has a molecular weight of 237.39 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(2-methylpropoxy)propan-1-amine is sourced from PubChem (CID 43225977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).