(3-chloro-4-methoxyphenyl)-(oxolan-3-yl)methanamine

C12H16ClNO2 — CID 61270663

IUPAC(3-chloro-4-methoxyphenyl)-(oxolan-3-yl)methanamine
SMILESCOc1ccc(C(N)C2CCOC2)cc1Cl
InChIInChI=1S/C12H16ClNO2/c1-15-11-3-2-8(6-10(11)13)12(14)9-4-5-16-7-9/h2-3,6,9,12H,4-5,7,14H2,1H3
InChIKeyQTPCPDZUJQERCO-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.38
Rot. Bonds3

About (3-chloro-4-methoxyphenyl)-(oxolan-3-yl)methanamine

(3-chloro-4-methoxyphenyl)-(oxolan-3-yl)methanamine (PubChem CID 61270663) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is (3-chloro-4-methoxyphenyl)-(oxolan-3-yl)methanamine.

Molecular Properties

Compound Name(3-chloro-4-methoxyphenyl)-(oxolan-3-yl)methanamine
PubChem CID61270663
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name(3-chloro-4-methoxyphenyl)-(oxolan-3-yl)methanamine
SMILESCOc1ccc(C(N)C2CCOC2)cc1Cl
InChIInChI=1S/C12H16ClNO2/c1-15-11-3-2-8(6-10(11)13)12(14)9-4-5-16-7-9/h2-3,6,9,12H,4-5,7,14H2,1H3
InChIKeyQTPCPDZUJQERCO-UHFFFAOYSA-N
XLogP2.38
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,4-dimethoxyphenyl)-(oxolan-3-yl)methanamine
CID 61271784
3-[bromo-(3-chloro-4-methoxyphenyl)methyl]oxolane
CID 61277302
(3,4-dichlorophenyl)-(oxolan-3-yl)methanamine
CID 61273204
(S)-(4-methoxy-3-methylphenyl)-(oxan-4-yl)methanamine
CID 171244198
1-(3-chloro-4-methoxyphenyl)-N-methyl-1-(oxan-4-yl)methanamine
CID 55131204
(3-fluoro-4-methoxyphenyl)-(oxan-4-yl)methanamine
CID 62906702
(3,4-dichlorophenyl)-(oxan-4-yl)methanamine
CID 62906187
4-[(R)-amino(oxan-4-yl)methyl]-2-chloro-6-methoxyphenol
CID 171251488
(3-chloro-4,5-dimethoxyphenyl)-(oxolan-3-yl)methanol
CID 63563606
(4-methylphenyl)-(oxolan-3-yl)methanamine
CID 61271786
(S)-(4-ethoxy-3-methoxyphenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171243693
(S)-(5-chloro-2-methoxyphenyl)-(oxan-4-yl)methanamine
CID 171244638

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methoxyphenyl)-(oxolan-3-yl)methanamine?
The IUPAC name of (3-chloro-4-methoxyphenyl)-(oxolan-3-yl)methanamine (CID 61270663) is (3-chloro-4-methoxyphenyl)-(oxolan-3-yl)methanamine.
What is the SMILES notation for (3-chloro-4-methoxyphenyl)-(oxolan-3-yl)methanamine?
The canonical SMILES for (3-chloro-4-methoxyphenyl)-(oxolan-3-yl)methanamine is COc1ccc(C(N)C2CCOC2)cc1Cl.
What is the InChIKey of (3-chloro-4-methoxyphenyl)-(oxolan-3-yl)methanamine?
The InChIKey is QTPCPDZUJQERCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-15-11-3-2-8(6-10(11)13)12(14)9-4-5-16-7-9/h2-3,6,9,12H,4-5,7,14H2,1H3.
What are the key properties of (3-chloro-4-methoxyphenyl)-(oxolan-3-yl)methanamine?
(3-chloro-4-methoxyphenyl)-(oxolan-3-yl)methanamine has a molecular weight of 241.72 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methoxyphenyl)-(oxolan-3-yl)methanamine is sourced from PubChem (CID 61270663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).