[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone;hydrochloride

C16H24Cl2N2O2 — CID 120803960

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone;hydrochloride
SMILESCC(C)Oc1ccc(Cl)cc1C(=O)N1CCC(C)(CN)C1.Cl
InChIInChI=1S/C16H23ClN2O2.ClH/c1-11(2)21-14-5-4-12(17)8-13(14)15(20)19-7-6-16(3,9-18)10-19;/h4-5,8,11H,6-7,9-10,18H2,1-3H3;1H
InChIKeyFMJQYDYPWQBCGY-UHFFFAOYSA-N
MW347.29 g/mol
LogP3.36
Rot. Bonds4

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone;hydrochloride

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone;hydrochloride (PubChem CID 120803960) has the molecular formula C16H24Cl2N2O2 and a molecular weight of 347.29 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone;hydrochloride
PubChem CID120803960
Molecular FormulaC16H24Cl2N2O2
Molecular Weight347.29 g/mol
Exact Mass346.12
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone;hydrochloride
SMILESCC(C)Oc1ccc(Cl)cc1C(=O)N1CCC(C)(CN)C1.Cl
InChIInChI=1S/C16H23ClN2O2.ClH/c1-11(2)21-14-5-4-12(17)8-13(14)15(20)19-7-6-16(3,9-18)10-19;/h4-5,8,11H,6-7,9-10,18H2,1-3H3;1H
InChIKeyFMJQYDYPWQBCGY-UHFFFAOYSA-N
XLogP3.36
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-chloro-2-(difluoromethoxy)phenyl]methanone
CID 120803783
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-propan-2-yloxyphenyl)methanone
CID 120804729
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-chloro-2-propan-2-yloxyphenyl)methanone;hydrochloride
CID 120814221
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4,5-dichloro-2-methoxyphenyl)methanone;hydrochloride
CID 120806234
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone
CID 124611154
(3-aminopyrrolidin-1-yl)-(5-chloro-2-propan-2-yloxyphenyl)methanone;hydrochloride
CID 119482552
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-propan-2-yloxy-2-pyridinyl)methanone;dihydrochloride
CID 120806144
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone;hydrochloride
CID 120804952
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-chloro-2-(tetrazol-1-yl)phenyl]methanone;hydrochloride
CID 120804102
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone;hydrochloride
CID 120806092
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-chlorophenyl)methanone;hydrochloride
CID 120808782
(5-chloro-2-propan-2-yloxyphenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576533

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone;hydrochloride?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone;hydrochloride (CID 120803960) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone;hydrochloride?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone;hydrochloride is CC(C)Oc1ccc(Cl)cc1C(=O)N1CCC(C)(CN)C1.Cl.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone;hydrochloride?
The InChIKey is FMJQYDYPWQBCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2.ClH/c1-11(2)21-14-5-4-12(17)8-13(14)15(20)19-7-6-16(3,9-18)10-19;/h4-5,8,11H,6-7,9-10,18H2,1-3H3;1H.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone;hydrochloride?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone;hydrochloride has a molecular weight of 347.29 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone;hydrochloride is sourced from PubChem (CID 120803960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).