[4-(aminomethyl)oxan-4-yl]-[3-(2-methylphenyl)pyrrolidin-1-yl]methanone;hydrochloride

C18H27ClN2O2 — CID 120930200

IUPAC[4-(aminomethyl)oxan-4-yl]-[3-(2-methylphenyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCc1ccccc1C1CCN(C(=O)C2(CN)CCOCC2)C1.Cl
InChIInChI=1S/C18H26N2O2.ClH/c1-14-4-2-3-5-16(14)15-6-9-20(12-15)17(21)18(13-19)7-10-22-11-8-18;/h2-5,15H,6-13,19H2,1H3;1H
InChIKeyFWBZIMHRTNFJJS-UHFFFAOYSA-N
MW338.88 g/mol
LogP2.49
Rot. Bonds3

About [4-(aminomethyl)oxan-4-yl]-[3-(2-methylphenyl)pyrrolidin-1-yl]methanone;hydrochloride

[4-(aminomethyl)oxan-4-yl]-[3-(2-methylphenyl)pyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 120930200) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is [4-(aminomethyl)oxan-4-yl]-[3-(2-methylphenyl)pyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(aminomethyl)oxan-4-yl]-[3-(2-methylphenyl)pyrrolidin-1-yl]methanone;hydrochloride
PubChem CID120930200
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC Name[4-(aminomethyl)oxan-4-yl]-[3-(2-methylphenyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCc1ccccc1C1CCN(C(=O)C2(CN)CCOCC2)C1.Cl
InChIInChI=1S/C18H26N2O2.ClH/c1-14-4-2-3-5-16(14)15-6-9-20(12-15)17(21)18(13-19)7-10-22-11-8-18;/h2-5,15H,6-13,19H2,1H3;1H
InChIKeyFWBZIMHRTNFJJS-UHFFFAOYSA-N
XLogP2.49
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)oxan-4-yl]-[3-(2-methylphenyl)pyrrolidin-1-yl]methanone;hydrochloride?
The IUPAC name of [4-(aminomethyl)oxan-4-yl]-[3-(2-methylphenyl)pyrrolidin-1-yl]methanone;hydrochloride (CID 120930200) is [4-(aminomethyl)oxan-4-yl]-[3-(2-methylphenyl)pyrrolidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [4-(aminomethyl)oxan-4-yl]-[3-(2-methylphenyl)pyrrolidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [4-(aminomethyl)oxan-4-yl]-[3-(2-methylphenyl)pyrrolidin-1-yl]methanone;hydrochloride is Cc1ccccc1C1CCN(C(=O)C2(CN)CCOCC2)C1.Cl.
What is the InChIKey of [4-(aminomethyl)oxan-4-yl]-[3-(2-methylphenyl)pyrrolidin-1-yl]methanone;hydrochloride?
The InChIKey is FWBZIMHRTNFJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2.ClH/c1-14-4-2-3-5-16(14)15-6-9-20(12-15)17(21)18(13-19)7-10-22-11-8-18;/h2-5,15H,6-13,19H2,1H3;1H.
What are the key properties of [4-(aminomethyl)oxan-4-yl]-[3-(2-methylphenyl)pyrrolidin-1-yl]methanone;hydrochloride?
[4-(aminomethyl)oxan-4-yl]-[3-(2-methylphenyl)pyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 338.88 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)oxan-4-yl]-[3-(2-methylphenyl)pyrrolidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 120930200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).