4-amino-3-methoxy-1-[3-(2-methylpropyl)pyrrolidin-1-yl]butan-1-one;hydrochloride

C13H27ClN2O2 — CID 120592110

IUPAC4-amino-3-methoxy-1-[3-(2-methylpropyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
SMILESCOC(CN)CC(=O)N1CCC(CC(C)C)C1.Cl
InChIInChI=1S/C13H26N2O2.ClH/c1-10(2)6-11-4-5-15(9-11)13(16)7-12(8-14)17-3;/h10-12H,4-9,14H2,1-3H3;1H
InChIKeyXDPRDCBBIXBFPY-UHFFFAOYSA-N
MW278.82 g/mol
LogP1.67
Rot. Bonds6

About 4-amino-3-methoxy-1-[3-(2-methylpropyl)pyrrolidin-1-yl]butan-1-one;hydrochloride

4-amino-3-methoxy-1-[3-(2-methylpropyl)pyrrolidin-1-yl]butan-1-one;hydrochloride (PubChem CID 120592110) has the molecular formula C13H27ClN2O2 and a molecular weight of 278.82 g/mol. Its IUPAC name is 4-amino-3-methoxy-1-[3-(2-methylpropyl)pyrrolidin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name4-amino-3-methoxy-1-[3-(2-methylpropyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
PubChem CID120592110
Molecular FormulaC13H27ClN2O2
Molecular Weight278.82 g/mol
Exact Mass278.18
IUPAC Name4-amino-3-methoxy-1-[3-(2-methylpropyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
SMILESCOC(CN)CC(=O)N1CCC(CC(C)C)C1.Cl
InChIInChI=1S/C13H26N2O2.ClH/c1-10(2)6-11-4-5-15(9-11)13(16)7-12(8-14)17-3;/h10-12H,4-9,14H2,1-3H3;1H
InChIKeyXDPRDCBBIXBFPY-UHFFFAOYSA-N
XLogP1.67
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.82
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 103156847
4-amino-3-methoxy-1-(3-methoxypyrrolidin-1-yl)butan-1-one
CID 103532964
4-amino-3-methoxy-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 120595485
4-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-3-methoxybutan-1-one;dihydrochloride
CID 120595144
4-amino-1-[3-(hydroxymethyl)azetidin-1-yl]-3-methoxybutan-1-one
CID 107220567
4-amino-1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 120592458
4-amino-3-methoxy-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 103155298
4-amino-3-methoxy-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-1-one
CID 103155852
4-amino-1-(3-hydroxypiperidin-1-yl)-3-methoxybutan-1-one
CID 103154344
4-amino-3-methoxy-1-(4-methylazepan-1-yl)butan-1-one
CID 103155888
4-amino-1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-methoxybutan-1-one
CID 120596449
4-amino-1-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-methoxybutan-1-one;dihydrochloride
CID 120596615

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methoxy-1-[3-(2-methylpropyl)pyrrolidin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 4-amino-3-methoxy-1-[3-(2-methylpropyl)pyrrolidin-1-yl]butan-1-one;hydrochloride (CID 120592110) is 4-amino-3-methoxy-1-[3-(2-methylpropyl)pyrrolidin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 4-amino-3-methoxy-1-[3-(2-methylpropyl)pyrrolidin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 4-amino-3-methoxy-1-[3-(2-methylpropyl)pyrrolidin-1-yl]butan-1-one;hydrochloride is COC(CN)CC(=O)N1CCC(CC(C)C)C1.Cl.
What is the InChIKey of 4-amino-3-methoxy-1-[3-(2-methylpropyl)pyrrolidin-1-yl]butan-1-one;hydrochloride?
The InChIKey is XDPRDCBBIXBFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2.ClH/c1-10(2)6-11-4-5-15(9-11)13(16)7-12(8-14)17-3;/h10-12H,4-9,14H2,1-3H3;1H.
What are the key properties of 4-amino-3-methoxy-1-[3-(2-methylpropyl)pyrrolidin-1-yl]butan-1-one;hydrochloride?
4-amino-3-methoxy-1-[3-(2-methylpropyl)pyrrolidin-1-yl]butan-1-one;hydrochloride has a molecular weight of 278.82 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methoxy-1-[3-(2-methylpropyl)pyrrolidin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 120592110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).