N-benzyl-1-cyclopropyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)ethanamine

C20H26N2O — CID 86901950

IUPACN-benzyl-1-cyclopropyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)ethanamine
SMILESCC(C1CC1)N(Cc1ccccc1)Cc1noc2c1CCCC2
InChIInChI=1S/C20H26N2O/c1-15(17-11-12-17)22(13-16-7-3-2-4-8-16)14-19-18-9-5-6-10-20(18)23-21-19/h2-4,7-8,15,17H,5-6,9-14H2,1H3
InChIKeyJYQNYSMQASGHKI-UHFFFAOYSA-N
MW310.44 g/mol
LogP4.35
Rot. Bonds6

About N-benzyl-1-cyclopropyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)ethanamine

N-benzyl-1-cyclopropyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)ethanamine (PubChem CID 86901950) has the molecular formula C20H26N2O and a molecular weight of 310.44 g/mol. Its IUPAC name is N-benzyl-1-cyclopropyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)ethanamine.

Molecular Properties

Compound NameN-benzyl-1-cyclopropyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)ethanamine
PubChem CID86901950
Molecular FormulaC20H26N2O
Molecular Weight310.44 g/mol
Exact Mass310.20
IUPAC NameN-benzyl-1-cyclopropyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)ethanamine
SMILESCC(C1CC1)N(Cc1ccccc1)Cc1noc2c1CCCC2
InChIInChI=1S/C20H26N2O/c1-15(17-11-12-17)22(13-16-7-3-2-4-8-16)14-19-18-9-5-6-10-20(18)23-21-19/h2-4,7-8,15,17H,5-6,9-14H2,1H3
InChIKeyJYQNYSMQASGHKI-UHFFFAOYSA-N
XLogP4.35
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-cyclopropyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)ethanamine?
The IUPAC name of N-benzyl-1-cyclopropyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)ethanamine (CID 86901950) is N-benzyl-1-cyclopropyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)ethanamine.
What is the SMILES notation for N-benzyl-1-cyclopropyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)ethanamine?
The canonical SMILES for N-benzyl-1-cyclopropyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)ethanamine is CC(C1CC1)N(Cc1ccccc1)Cc1noc2c1CCCC2.
What is the InChIKey of N-benzyl-1-cyclopropyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)ethanamine?
The InChIKey is JYQNYSMQASGHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O/c1-15(17-11-12-17)22(13-16-7-3-2-4-8-16)14-19-18-9-5-6-10-20(18)23-21-19/h2-4,7-8,15,17H,5-6,9-14H2,1H3.
What are the key properties of N-benzyl-1-cyclopropyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)ethanamine?
N-benzyl-1-cyclopropyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)ethanamine has a molecular weight of 310.44 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-cyclopropyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)ethanamine is sourced from PubChem (CID 86901950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).