(3-chloro-4-methylphenyl)-(5-methyloxolan-3-yl)methanamine

C13H18ClNO — CID 107562110

IUPAC(3-chloro-4-methylphenyl)-(5-methyloxolan-3-yl)methanamine
SMILESCc1ccc(C(N)C2COC(C)C2)cc1Cl
InChIInChI=1S/C13H18ClNO/c1-8-3-4-10(6-12(8)14)13(15)11-5-9(2)16-7-11/h3-4,6,9,11,13H,5,7,15H2,1-2H3
InChIKeyZXTOWXPSAOMLQR-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.07
Rot. Bonds2

About (3-chloro-4-methylphenyl)-(5-methyloxolan-3-yl)methanamine

(3-chloro-4-methylphenyl)-(5-methyloxolan-3-yl)methanamine (PubChem CID 107562110) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is (3-chloro-4-methylphenyl)-(5-methyloxolan-3-yl)methanamine.

Molecular Properties

Compound Name(3-chloro-4-methylphenyl)-(5-methyloxolan-3-yl)methanamine
PubChem CID107562110
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name(3-chloro-4-methylphenyl)-(5-methyloxolan-3-yl)methanamine
SMILESCc1ccc(C(N)C2COC(C)C2)cc1Cl
InChIInChI=1S/C13H18ClNO/c1-8-3-4-10(6-12(8)14)13(15)11-5-9(2)16-7-11/h3-4,6,9,11,13H,5,7,15H2,1-2H3
InChIKeyZXTOWXPSAOMLQR-UHFFFAOYSA-N
XLogP3.07
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5-methyloxolan-3-yl)-(4-methylphenyl)methanamine
CID 114824909
(S)-(3-chloro-4-methylphenyl)-cyclopentylmethanamine
CID 131581688
(S)-(3-chloro-4-methylphenyl)-cyclohexylmethanamine
CID 171224008
(S)-(3-chloro-4-methylphenyl)-cyclobutylmethanamine;hydrochloride
CID 171224005
(R)-(3-chloro-4-methylphenyl)-cyclohexylmethanamine;hydrochloride
CID 171204433
[4-fluoro-3-(trifluoromethyl)phenyl]-(5-methyloxolan-3-yl)methanamine
CID 107291977
(3-chloro-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 105016187
(3-chlorothiophen-2-yl)-(5-methyloxolan-3-yl)methanamine
CID 114825332
(4-chlorophenyl)-(5-methyloxolan-3-yl)methanol
CID 114826660
(5-methyloxolan-3-yl)-thiophen-3-ylmethanamine
CID 104988595
(5-methyloxolan-3-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanamine
CID 102758237
(3,4-difluorophenyl)-(5-methyloxolan-3-yl)methanol
CID 114826691

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylphenyl)-(5-methyloxolan-3-yl)methanamine?
The IUPAC name of (3-chloro-4-methylphenyl)-(5-methyloxolan-3-yl)methanamine (CID 107562110) is (3-chloro-4-methylphenyl)-(5-methyloxolan-3-yl)methanamine.
What is the SMILES notation for (3-chloro-4-methylphenyl)-(5-methyloxolan-3-yl)methanamine?
The canonical SMILES for (3-chloro-4-methylphenyl)-(5-methyloxolan-3-yl)methanamine is Cc1ccc(C(N)C2COC(C)C2)cc1Cl.
What is the InChIKey of (3-chloro-4-methylphenyl)-(5-methyloxolan-3-yl)methanamine?
The InChIKey is ZXTOWXPSAOMLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-8-3-4-10(6-12(8)14)13(15)11-5-9(2)16-7-11/h3-4,6,9,11,13H,5,7,15H2,1-2H3.
What are the key properties of (3-chloro-4-methylphenyl)-(5-methyloxolan-3-yl)methanamine?
(3-chloro-4-methylphenyl)-(5-methyloxolan-3-yl)methanamine has a molecular weight of 239.75 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylphenyl)-(5-methyloxolan-3-yl)methanamine is sourced from PubChem (CID 107562110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).