[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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Related Compounds

N-(4-Phenyl-tetrahydro-pyran-4-ylmethyl)-2-pyrrolidin-1-yl-acetamide
CID 6603489
4-(2-methylphenyl)-N-(2-pyrrolidin-1-ylethyl)oxane-4-carboxamide
CID 53505600
N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-phenyloxane-4-carboxamide
CID 53542488
2,2-dimethyl-N-[3-[3-(2-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]propanamide
CID 53590354
(5S,9S)-2-methyl-7-(oxan-4-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one
CID 97392364
(5S,9S)-7-(oxan-4-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one
CID 97471860
(5S,9S)-2-ethyl-7-(oxane-4-carbonyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one
CID 97471909
2-(2-phenylacetyl)-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 118739578
2-(3-phenylpropanoyl)-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 118739581
1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone
CID 134790922
2-amino-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone
CID 134790749
(4-Phenyloxan-4-yl)-pyrrolidin-1-ylmethanone
CID 744323

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).