N-[(2R)-2-(5-chlorothiophen-2-yl)-4-methyl-3-methylidenepentyl]oxan-4-amine

C16H24ClNOS — CID 66767371

IUPACN-[(2R)-2-(5-chlorothiophen-2-yl)-4-methyl-3-methylidenepentyl]oxan-4-amine
SMILESC=C(C(C)C)[C@H](CNC1CCOCC1)c1ccc(Cl)s1
InChIInChI=1S/C16H24ClNOS/c1-11(2)12(3)14(15-4-5-16(17)20-15)10-18-13-6-8-19-9-7-13/h4-5,11,13-14,18H,3,6-10H2,1-2H3/t14-/m0/s1
InChIKeyVHKYYPXFENKQIM-AWEZNQCLSA-N
MW313.89 g/mol
LogP4.47
Rot. Bonds6

About N-[(2R)-2-(5-chlorothiophen-2-yl)-4-methyl-3-methylidenepentyl]oxan-4-amine

N-[(2R)-2-(5-chlorothiophen-2-yl)-4-methyl-3-methylidenepentyl]oxan-4-amine (PubChem CID 66767371) has the molecular formula C16H24ClNOS and a molecular weight of 313.89 g/mol. Its IUPAC name is N-[(2R)-2-(5-chlorothiophen-2-yl)-4-methyl-3-methylidenepentyl]oxan-4-amine.

Molecular Properties

Compound NameN-[(2R)-2-(5-chlorothiophen-2-yl)-4-methyl-3-methylidenepentyl]oxan-4-amine
PubChem CID66767371
Molecular FormulaC16H24ClNOS
Molecular Weight313.89 g/mol
Exact Mass313.13
IUPAC NameN-[(2R)-2-(5-chlorothiophen-2-yl)-4-methyl-3-methylidenepentyl]oxan-4-amine
SMILESC=C(C(C)C)[C@H](CNC1CCOCC1)c1ccc(Cl)s1
InChIInChI=1S/C16H24ClNOS/c1-11(2)12(3)14(15-4-5-16(17)20-15)10-18-13-6-8-19-9-7-13/h4-5,11,13-14,18H,3,6-10H2,1-2H3/t14-/m0/s1
InChIKeyVHKYYPXFENKQIM-AWEZNQCLSA-N
XLogP4.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.89
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(5-chlorothiophen-2-yl)-4-methyl-3-methylidenepentyl]oxan-4-amine?
The IUPAC name of N-[(2R)-2-(5-chlorothiophen-2-yl)-4-methyl-3-methylidenepentyl]oxan-4-amine (CID 66767371) is N-[(2R)-2-(5-chlorothiophen-2-yl)-4-methyl-3-methylidenepentyl]oxan-4-amine.
What is the SMILES notation for N-[(2R)-2-(5-chlorothiophen-2-yl)-4-methyl-3-methylidenepentyl]oxan-4-amine?
The canonical SMILES for N-[(2R)-2-(5-chlorothiophen-2-yl)-4-methyl-3-methylidenepentyl]oxan-4-amine is C=C(C(C)C)[C@H](CNC1CCOCC1)c1ccc(Cl)s1.
What is the InChIKey of N-[(2R)-2-(5-chlorothiophen-2-yl)-4-methyl-3-methylidenepentyl]oxan-4-amine?
The InChIKey is VHKYYPXFENKQIM-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24ClNOS/c1-11(2)12(3)14(15-4-5-16(17)20-15)10-18-13-6-8-19-9-7-13/h4-5,11,13-14,18H,3,6-10H2,1-2H3/t14-/m0/s1.
What are the key properties of N-[(2R)-2-(5-chlorothiophen-2-yl)-4-methyl-3-methylidenepentyl]oxan-4-amine?
N-[(2R)-2-(5-chlorothiophen-2-yl)-4-methyl-3-methylidenepentyl]oxan-4-amine has a molecular weight of 313.89 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(5-chlorothiophen-2-yl)-4-methyl-3-methylidenepentyl]oxan-4-amine is sourced from PubChem (CID 66767371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).