N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methylcyclohexan-1-amine

C16H22N2OS — CID 62577042

IUPACN-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methylcyclohexan-1-amine
SMILESCC1CCCC(NCCSc2nc3ccccc3o2)C1
InChIInChI=1S/C16H22N2OS/c1-12-5-4-6-13(11-12)17-9-10-20-16-18-14-7-2-3-8-15(14)19-16/h2-3,7-8,12-13,17H,4-6,9-11H2,1H3
InChIKeyMRVFROXPULIQLU-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.09
Rot. Bonds5

About N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methylcyclohexan-1-amine

N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methylcyclohexan-1-amine (PubChem CID 62577042) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methylcyclohexan-1-amine
PubChem CID62577042
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC NameN-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methylcyclohexan-1-amine
SMILESCC1CCCC(NCCSc2nc3ccccc3o2)C1
InChIInChI=1S/C16H22N2OS/c1-12-5-4-6-13(11-12)17-9-10-20-16-18-14-7-2-3-8-15(14)19-16/h2-3,7-8,12-13,17H,4-6,9-11H2,1H3
InChIKeyMRVFROXPULIQLU-UHFFFAOYSA-N
XLogP4.09
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methylcyclohexan-1-amine?
The IUPAC name of N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methylcyclohexan-1-amine (CID 62577042) is N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methylcyclohexan-1-amine.
What is the SMILES notation for N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methylcyclohexan-1-amine?
The canonical SMILES for N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methylcyclohexan-1-amine is CC1CCCC(NCCSc2nc3ccccc3o2)C1.
What is the InChIKey of N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methylcyclohexan-1-amine?
The InChIKey is MRVFROXPULIQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-12-5-4-6-13(11-12)17-9-10-20-16-18-14-7-2-3-8-15(14)19-16/h2-3,7-8,12-13,17H,4-6,9-11H2,1H3.
What are the key properties of N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methylcyclohexan-1-amine?
N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methylcyclohexan-1-amine has a molecular weight of 290.43 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methylcyclohexan-1-amine is sourced from PubChem (CID 62577042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).