N-[cyclopropyl-(4-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

C17H23NO — CID 80715476

IUPACN-[cyclopropyl-(4-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESCc1ccc(C(NC2CC3CCC2O3)C2CC2)cc1
InChIInChI=1S/C17H23NO/c1-11-2-4-12(5-3-11)17(13-6-7-13)18-15-10-14-8-9-16(15)19-14/h2-5,13-18H,6-10H2,1H3
InChIKeySCRXQQSNJSBCBJ-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.36
Rot. Bonds4

About N-[cyclopropyl-(4-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

N-[cyclopropyl-(4-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (PubChem CID 80715476) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is N-[cyclopropyl-(4-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-[cyclopropyl-(4-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
PubChem CID80715476
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC NameN-[cyclopropyl-(4-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESCc1ccc(C(NC2CC3CCC2O3)C2CC2)cc1
InChIInChI=1S/C17H23NO/c1-11-2-4-12(5-3-11)17(13-6-7-13)18-15-10-14-8-9-16(15)19-14/h2-5,13-18H,6-10H2,1H3
InChIKeySCRXQQSNJSBCBJ-UHFFFAOYSA-N
XLogP3.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(4-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-[cyclopropyl-(4-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (CID 80715476) is N-[cyclopropyl-(4-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-[cyclopropyl-(4-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-[cyclopropyl-(4-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is Cc1ccc(C(NC2CC3CCC2O3)C2CC2)cc1.
What is the InChIKey of N-[cyclopropyl-(4-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The InChIKey is SCRXQQSNJSBCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-11-2-4-12(5-3-11)17(13-6-7-13)18-15-10-14-8-9-16(15)19-14/h2-5,13-18H,6-10H2,1H3.
What are the key properties of N-[cyclopropyl-(4-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
N-[cyclopropyl-(4-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine has a molecular weight of 257.38 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(4-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 80715476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).