(S)-(2,3-dichloro-6-methylphenyl)-(4-methyloxan-4-yl)methanamine

C14H19Cl2NO — CID 170579717

IUPAC(S)-(2,3-dichloro-6-methylphenyl)-(4-methyloxan-4-yl)methanamine
SMILESCc1ccc(Cl)c(Cl)c1[C@@H](N)C1(C)CCOCC1
InChIInChI=1S/C14H19Cl2NO/c1-9-3-4-10(15)12(16)11(9)13(17)14(2)5-7-18-8-6-14/h3-4,13H,5-8,17H2,1-2H3/t13-/m1/s1
InChIKeyZKYMPXZDTZGPNF-CYBMUJFWSA-N
MW288.22 g/mol
LogP4.12
Rot. Bonds2

About (S)-(2,3-dichloro-6-methylphenyl)-(4-methyloxan-4-yl)methanamine

(S)-(2,3-dichloro-6-methylphenyl)-(4-methyloxan-4-yl)methanamine (PubChem CID 170579717) has the molecular formula C14H19Cl2NO and a molecular weight of 288.22 g/mol. Its IUPAC name is (S)-(2,3-dichloro-6-methylphenyl)-(4-methyloxan-4-yl)methanamine.

Molecular Properties

Compound Name(S)-(2,3-dichloro-6-methylphenyl)-(4-methyloxan-4-yl)methanamine
PubChem CID170579717
Molecular FormulaC14H19Cl2NO
Molecular Weight288.22 g/mol
Exact Mass287.08
IUPAC Name(S)-(2,3-dichloro-6-methylphenyl)-(4-methyloxan-4-yl)methanamine
SMILESCc1ccc(Cl)c(Cl)c1[C@@H](N)C1(C)CCOCC1
InChIInChI=1S/C14H19Cl2NO/c1-9-3-4-10(15)12(16)11(9)13(17)14(2)5-7-18-8-6-14/h3-4,13H,5-8,17H2,1-2H3/t13-/m1/s1
InChIKeyZKYMPXZDTZGPNF-CYBMUJFWSA-N
XLogP4.12
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (S)-(2,3-dichloro-6-methylphenyl)-(4-methyloxan-4-yl)methanamine?
The IUPAC name of (S)-(2,3-dichloro-6-methylphenyl)-(4-methyloxan-4-yl)methanamine (CID 170579717) is (S)-(2,3-dichloro-6-methylphenyl)-(4-methyloxan-4-yl)methanamine.
What is the SMILES notation for (S)-(2,3-dichloro-6-methylphenyl)-(4-methyloxan-4-yl)methanamine?
The canonical SMILES for (S)-(2,3-dichloro-6-methylphenyl)-(4-methyloxan-4-yl)methanamine is Cc1ccc(Cl)c(Cl)c1[C@@H](N)C1(C)CCOCC1.
What is the InChIKey of (S)-(2,3-dichloro-6-methylphenyl)-(4-methyloxan-4-yl)methanamine?
The InChIKey is ZKYMPXZDTZGPNF-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H19Cl2NO/c1-9-3-4-10(15)12(16)11(9)13(17)14(2)5-7-18-8-6-14/h3-4,13H,5-8,17H2,1-2H3/t13-/m1/s1.
What are the key properties of (S)-(2,3-dichloro-6-methylphenyl)-(4-methyloxan-4-yl)methanamine?
(S)-(2,3-dichloro-6-methylphenyl)-(4-methyloxan-4-yl)methanamine has a molecular weight of 288.22 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(2,3-dichloro-6-methylphenyl)-(4-methyloxan-4-yl)methanamine is sourced from PubChem (CID 170579717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).