(S)-(5-chloro-2-methoxyphenyl)-(oxan-4-yl)methanamine

C13H18ClNO2 — CID 171244638

IUPAC(S)-(5-chloro-2-methoxyphenyl)-(oxan-4-yl)methanamine
SMILESCOc1ccc(Cl)cc1[C@@H](N)C1CCOCC1
InChIInChI=1S/C13H18ClNO2/c1-16-12-3-2-10(14)8-11(12)13(15)9-4-6-17-7-5-9/h2-3,8-9,13H,4-7,15H2,1H3/t13-/m0/s1
InChIKeyVIGNOHFEEOJYKQ-ZDUSSCGKSA-N
MW255.74 g/mol
LogP2.78
Rot. Bonds3

About (S)-(5-chloro-2-methoxyphenyl)-(oxan-4-yl)methanamine

(S)-(5-chloro-2-methoxyphenyl)-(oxan-4-yl)methanamine (PubChem CID 171244638) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is (S)-(5-chloro-2-methoxyphenyl)-(oxan-4-yl)methanamine.

Molecular Properties

Compound Name(S)-(5-chloro-2-methoxyphenyl)-(oxan-4-yl)methanamine
PubChem CID171244638
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name(S)-(5-chloro-2-methoxyphenyl)-(oxan-4-yl)methanamine
SMILESCOc1ccc(Cl)cc1[C@@H](N)C1CCOCC1
InChIInChI=1S/C13H18ClNO2/c1-16-12-3-2-10(14)8-11(12)13(15)9-4-6-17-7-5-9/h2-3,8-9,13H,4-7,15H2,1H3/t13-/m0/s1
InChIKeyVIGNOHFEEOJYKQ-ZDUSSCGKSA-N
XLogP2.78
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-(2,5-dimethoxyphenyl)-(oxan-4-yl)methanamine
CID 94891789
(5-chloro-2-methoxyphenyl)-cycloheptylmethanamine
CID 65399712
(S)-(2-methoxyphenyl)-(oxan-4-yl)methanamine
CID 131274584
3-[amino-(5-chloro-2-methoxyphenyl)methyl]cyclobutan-1-amine
CID 116937310
3-amino-2-(5-chloro-2-methoxyphenyl)-1-(oxan-4-yl)propan-1-ol
CID 65189959
(5-chloro-2-methoxyphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 105016736
(R)-oxan-4-yl-(2,3,4-trimethoxyphenyl)methanamine
CID 171246211
2-[(S)-amino(oxan-4-yl)methyl]-4-chloroaniline;hydrochloride
CID 171244368
(2,4-dimethoxyphenyl)-(oxan-4-yl)methanamine
CID 62905650
(2-methoxy-4-methylphenyl)-(oxan-4-yl)methanamine
CID 83824354
(R)-(2-bromo-5-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171247641
(3-fluoro-4-methoxyphenyl)-(oxan-4-yl)methanamine
CID 62906702

Frequently Asked Questions

What is the IUPAC name of (S)-(5-chloro-2-methoxyphenyl)-(oxan-4-yl)methanamine?
The IUPAC name of (S)-(5-chloro-2-methoxyphenyl)-(oxan-4-yl)methanamine (CID 171244638) is (S)-(5-chloro-2-methoxyphenyl)-(oxan-4-yl)methanamine.
What is the SMILES notation for (S)-(5-chloro-2-methoxyphenyl)-(oxan-4-yl)methanamine?
The canonical SMILES for (S)-(5-chloro-2-methoxyphenyl)-(oxan-4-yl)methanamine is COc1ccc(Cl)cc1[C@@H](N)C1CCOCC1.
What is the InChIKey of (S)-(5-chloro-2-methoxyphenyl)-(oxan-4-yl)methanamine?
The InChIKey is VIGNOHFEEOJYKQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-16-12-3-2-10(14)8-11(12)13(15)9-4-6-17-7-5-9/h2-3,8-9,13H,4-7,15H2,1H3/t13-/m0/s1.
What are the key properties of (S)-(5-chloro-2-methoxyphenyl)-(oxan-4-yl)methanamine?
(S)-(5-chloro-2-methoxyphenyl)-(oxan-4-yl)methanamine has a molecular weight of 255.74 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(5-chloro-2-methoxyphenyl)-(oxan-4-yl)methanamine is sourced from PubChem (CID 171244638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).