(3S,4S)-N-cyclopropyl-3-[(2,5-dichlorophenyl)methyl]oxan-4-amine

C15H19Cl2NO — CID 97166611

IUPAC(3S,4S)-N-cyclopropyl-3-[(2,5-dichlorophenyl)methyl]oxan-4-amine
SMILESClc1ccc(Cl)c(C[C@@H]2COCC[C@@H]2NC2CC2)c1
InChIInChI=1S/C15H19Cl2NO/c16-12-1-4-14(17)10(8-12)7-11-9-19-6-5-15(11)18-13-2-3-13/h1,4,8,11,13,15,18H,2-3,5-7,9H2/t11-,15+/m1/s1
InChIKeyKPWMXRGTBZNCQH-ABAIWWIYSA-N
MW300.23 g/mol
LogP3.69
Rot. Bonds4

About (3S,4S)-N-cyclopropyl-3-[(2,5-dichlorophenyl)methyl]oxan-4-amine

(3S,4S)-N-cyclopropyl-3-[(2,5-dichlorophenyl)methyl]oxan-4-amine (PubChem CID 97166611) has the molecular formula C15H19Cl2NO and a molecular weight of 300.23 g/mol. Its IUPAC name is (3S,4S)-N-cyclopropyl-3-[(2,5-dichlorophenyl)methyl]oxan-4-amine.

Molecular Properties

Compound Name(3S,4S)-N-cyclopropyl-3-[(2,5-dichlorophenyl)methyl]oxan-4-amine
PubChem CID97166611
Molecular FormulaC15H19Cl2NO
Molecular Weight300.23 g/mol
Exact Mass299.08
IUPAC Name(3S,4S)-N-cyclopropyl-3-[(2,5-dichlorophenyl)methyl]oxan-4-amine
SMILESClc1ccc(Cl)c(C[C@@H]2COCC[C@@H]2NC2CC2)c1
InChIInChI=1S/C15H19Cl2NO/c16-12-1-4-14(17)10(8-12)7-11-9-19-6-5-15(11)18-13-2-3-13/h1,4,8,11,13,15,18H,2-3,5-7,9H2/t11-,15+/m1/s1
InChIKeyKPWMXRGTBZNCQH-ABAIWWIYSA-N
XLogP3.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-cyclopropyl-3-[(2,5-dichlorophenyl)methyl]oxan-4-amine?
The IUPAC name of (3S,4S)-N-cyclopropyl-3-[(2,5-dichlorophenyl)methyl]oxan-4-amine (CID 97166611) is (3S,4S)-N-cyclopropyl-3-[(2,5-dichlorophenyl)methyl]oxan-4-amine.
What is the SMILES notation for (3S,4S)-N-cyclopropyl-3-[(2,5-dichlorophenyl)methyl]oxan-4-amine?
The canonical SMILES for (3S,4S)-N-cyclopropyl-3-[(2,5-dichlorophenyl)methyl]oxan-4-amine is Clc1ccc(Cl)c(C[C@@H]2COCC[C@@H]2NC2CC2)c1.
What is the InChIKey of (3S,4S)-N-cyclopropyl-3-[(2,5-dichlorophenyl)methyl]oxan-4-amine?
The InChIKey is KPWMXRGTBZNCQH-ABAIWWIYSA-N. The full InChI is InChI=1S/C15H19Cl2NO/c16-12-1-4-14(17)10(8-12)7-11-9-19-6-5-15(11)18-13-2-3-13/h1,4,8,11,13,15,18H,2-3,5-7,9H2/t11-,15+/m1/s1.
What are the key properties of (3S,4S)-N-cyclopropyl-3-[(2,5-dichlorophenyl)methyl]oxan-4-amine?
(3S,4S)-N-cyclopropyl-3-[(2,5-dichlorophenyl)methyl]oxan-4-amine has a molecular weight of 300.23 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-cyclopropyl-3-[(2,5-dichlorophenyl)methyl]oxan-4-amine is sourced from PubChem (CID 97166611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).