(S)-[4-(aminomethyl)oxan-4-yl]-(2-methylphenyl)methanol

C14H21NO2 — CID 97035219

IUPAC(S)-[4-(aminomethyl)oxan-4-yl]-(2-methylphenyl)methanol
SMILESCc1ccccc1[C@H](O)C1(CN)CCOCC1
InChIInChI=1S/C14H21NO2/c1-11-4-2-3-5-12(11)13(16)14(10-15)6-8-17-9-7-14/h2-5,13,16H,6-10,15H2,1H3/t13-/m0/s1
InChIKeyMAAVPRROGNOKHH-ZDUSSCGKSA-N
MW235.33 g/mol
LogP1.78
Rot. Bonds3

About (S)-[4-(aminomethyl)oxan-4-yl]-(2-methylphenyl)methanol

(S)-[4-(aminomethyl)oxan-4-yl]-(2-methylphenyl)methanol (PubChem CID 97035219) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is (S)-[4-(aminomethyl)oxan-4-yl]-(2-methylphenyl)methanol.

Molecular Properties

Compound Name(S)-[4-(aminomethyl)oxan-4-yl]-(2-methylphenyl)methanol
PubChem CID97035219
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name(S)-[4-(aminomethyl)oxan-4-yl]-(2-methylphenyl)methanol
SMILESCc1ccccc1[C@H](O)C1(CN)CCOCC1
InChIInChI=1S/C14H21NO2/c1-11-4-2-3-5-12(11)13(16)14(10-15)6-8-17-9-7-14/h2-5,13,16H,6-10,15H2,1H3/t13-/m0/s1
InChIKeyMAAVPRROGNOKHH-ZDUSSCGKSA-N
XLogP1.78
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (S)-[4-(aminomethyl)oxan-4-yl]-(2-methylphenyl)methanol?
The IUPAC name of (S)-[4-(aminomethyl)oxan-4-yl]-(2-methylphenyl)methanol (CID 97035219) is (S)-[4-(aminomethyl)oxan-4-yl]-(2-methylphenyl)methanol.
What is the SMILES notation for (S)-[4-(aminomethyl)oxan-4-yl]-(2-methylphenyl)methanol?
The canonical SMILES for (S)-[4-(aminomethyl)oxan-4-yl]-(2-methylphenyl)methanol is Cc1ccccc1[C@H](O)C1(CN)CCOCC1.
What is the InChIKey of (S)-[4-(aminomethyl)oxan-4-yl]-(2-methylphenyl)methanol?
The InChIKey is MAAVPRROGNOKHH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21NO2/c1-11-4-2-3-5-12(11)13(16)14(10-15)6-8-17-9-7-14/h2-5,13,16H,6-10,15H2,1H3/t13-/m0/s1.
What are the key properties of (S)-[4-(aminomethyl)oxan-4-yl]-(2-methylphenyl)methanol?
(S)-[4-(aminomethyl)oxan-4-yl]-(2-methylphenyl)methanol has a molecular weight of 235.33 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[4-(aminomethyl)oxan-4-yl]-(2-methylphenyl)methanol is sourced from PubChem (CID 97035219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).