[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride

C17H27ClN2O2 — CID 120808706

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
SMILESCCCCOc1ccc(C(=O)N2CCC(C)(CN)C2)cc1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-3-4-11-21-15-7-5-14(6-8-15)16(20)19-10-9-17(2,12-18)13-19;/h5-8H,3-4,9-13,18H2,1-2H3;1H
InChIKeyYFCAKWZZXCJMHS-UHFFFAOYSA-N
MW326.87 g/mol
LogP3.10
Rot. Bonds6

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride (PubChem CID 120808706) has the molecular formula C17H27ClN2O2 and a molecular weight of 326.87 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
PubChem CID120808706
Molecular FormulaC17H27ClN2O2
Molecular Weight326.87 g/mol
Exact Mass326.18
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
SMILESCCCCOc1ccc(C(=O)N2CCC(C)(CN)C2)cc1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-3-4-11-21-15-7-5-14(6-8-15)16(20)19-10-9-17(2,12-18)13-19;/h5-8H,3-4,9-13,18H2,1-2H3;1H
InChIKeyYFCAKWZZXCJMHS-UHFFFAOYSA-N
XLogP3.10
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dipropoxyphenyl)methanone;hydrochloride
CID 120808564
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 120808403
1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]propan-1-one
CID 120807183
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 120804363
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-propoxyphenyl)propan-1-one;hydrochloride
CID 120808954
(4-amino-3,3-dimethylpiperidin-1-yl)-(4-pentoxyphenyl)methanone
CID 120814614
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[6-(dimethylamino)-3-pyridinyl]methanone;dihydrochloride
CID 120805286
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butoxyethanone;hydrochloride
CID 120807504
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)pentan-1-one;hydrochloride
CID 120807342
4-hydroxy-1-(4-pentoxybenzoyl)piperidine-4-carboxylic acid
CID 119251411
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone;hydrochloride
CID 120804378
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone
CID 120807609

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride (CID 120808706) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride is CCCCOc1ccc(C(=O)N2CCC(C)(CN)C2)cc1.Cl.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride?
The InChIKey is YFCAKWZZXCJMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2.ClH/c1-3-4-11-21-15-7-5-14(6-8-15)16(20)19-10-9-17(2,12-18)13-19;/h5-8H,3-4,9-13,18H2,1-2H3;1H.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride has a molecular weight of 326.87 g/mol, XLogP of 3.10, 6 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]-(4-butoxyphenyl)methanone;hydrochloride is sourced from PubChem (CID 120808706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).