1-[3-(aminomethyl)pyrrolidin-1-yl]-5-(4-tert-butylphenyl)pentan-1-one;hydrochloride

C20H33ClN2O — CID 119484639

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-5-(4-tert-butylphenyl)pentan-1-one;hydrochloride
SMILESCC(C)(C)c1ccc(CCCCC(=O)N2CCC(CN)C2)cc1.Cl
InChIInChI=1S/C20H32N2O.ClH/c1-20(2,3)18-10-8-16(9-11-18)6-4-5-7-19(23)22-13-12-17(14-21)15-22;/h8-11,17H,4-7,12-15,21H2,1-3H3;1H
InChIKeyDYULLTUZKJMFIH-UHFFFAOYSA-N
MW352.95 g/mol
LogP3.93
Rot. Bonds6

About 1-[3-(aminomethyl)pyrrolidin-1-yl]-5-(4-tert-butylphenyl)pentan-1-one;hydrochloride

1-[3-(aminomethyl)pyrrolidin-1-yl]-5-(4-tert-butylphenyl)pentan-1-one;hydrochloride (PubChem CID 119484639) has the molecular formula C20H33ClN2O and a molecular weight of 352.95 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-5-(4-tert-butylphenyl)pentan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-5-(4-tert-butylphenyl)pentan-1-one;hydrochloride
PubChem CID119484639
Molecular FormulaC20H33ClN2O
Molecular Weight352.95 g/mol
Exact Mass352.23
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-5-(4-tert-butylphenyl)pentan-1-one;hydrochloride
SMILESCC(C)(C)c1ccc(CCCCC(=O)N2CCC(CN)C2)cc1.Cl
InChIInChI=1S/C20H32N2O.ClH/c1-20(2,3)18-10-8-16(9-11-18)6-4-5-7-19(23)22-13-12-17(14-21)15-22;/h8-11,17H,4-7,12-15,21H2,1-3H3;1H
InChIKeyDYULLTUZKJMFIH-UHFFFAOYSA-N
XLogP3.93
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.95
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminopiperidin-1-yl)-5-(4-tert-butylphenyl)pentan-1-one
CID 119374228
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride
CID 119486290
1-[(3R)-3-aminopyrrolidin-1-yl]-6-(4-iodophenyl)hexan-1-one;hydrochloride
CID 119410112
3-(4-tert-butylphenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561168
1-[3-(aminomethyl)pyrrolidin-1-yl]-6-thiophen-2-ylhexan-1-one
CID 119484105
5-[3-(aminomethyl)pyrrolidin-1-yl]-N,N-diethyl-5-oxopentanamide;hydrochloride
CID 119484079
4-(4-tert-butylphenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butan-1-one
CID 110353819
3-(4-tert-butylphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119543706
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-cyclohexylbutan-1-one;hydrochloride
CID 119485378
N-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-4-tert-butylbenzamide;hydrochloride
CID 119423345
1-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methylphenyl)pentan-1-one
CID 111561727
3-(4-tert-butylphenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 119636026

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-5-(4-tert-butylphenyl)pentan-1-one;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-5-(4-tert-butylphenyl)pentan-1-one;hydrochloride (CID 119484639) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-5-(4-tert-butylphenyl)pentan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-5-(4-tert-butylphenyl)pentan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-5-(4-tert-butylphenyl)pentan-1-one;hydrochloride is CC(C)(C)c1ccc(CCCCC(=O)N2CCC(CN)C2)cc1.Cl.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-5-(4-tert-butylphenyl)pentan-1-one;hydrochloride?
The InChIKey is DYULLTUZKJMFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O.ClH/c1-20(2,3)18-10-8-16(9-11-18)6-4-5-7-19(23)22-13-12-17(14-21)15-22;/h8-11,17H,4-7,12-15,21H2,1-3H3;1H.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-5-(4-tert-butylphenyl)pentan-1-one;hydrochloride?
1-[3-(aminomethyl)pyrrolidin-1-yl]-5-(4-tert-butylphenyl)pentan-1-one;hydrochloride has a molecular weight of 352.95 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidin-1-yl]-5-(4-tert-butylphenyl)pentan-1-one;hydrochloride is sourced from PubChem (CID 119484639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).