1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride

C14H20BrClN2O — CID 119486290

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride
SMILESCl.NCC1CCN(C(=O)CCc2ccc(Br)cc2)C1
InChIInChI=1S/C14H19BrN2O.ClH/c15-13-4-1-11(2-5-13)3-6-14(18)17-8-7-12(9-16)10-17;/h1-2,4-5,12H,3,6-10,16H2;1H
InChIKeySDCHPNJCUTZPIC-UHFFFAOYSA-N
MW347.68 g/mol
LogP2.61
Rot. Bonds4

About 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride

1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride (PubChem CID 119486290) has the molecular formula C14H20BrClN2O and a molecular weight of 347.68 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride
PubChem CID119486290
Molecular FormulaC14H20BrClN2O
Molecular Weight347.68 g/mol
Exact Mass346.04
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride
SMILESCl.NCC1CCN(C(=O)CCc2ccc(Br)cc2)C1
InChIInChI=1S/C14H19BrN2O.ClH/c15-13-4-1-11(2-5-13)3-6-14(18)17-8-7-12(9-16)10-17;/h1-2,4-5,12H,3,6-10,16H2;1H
InChIKeySDCHPNJCUTZPIC-UHFFFAOYSA-N
XLogP2.61
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.68
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119541459
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
CID 119483885
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(4-bromophenyl)sulfanylbutan-1-one;hydrochloride
CID 119484667
1-[4-(aminomethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 55220018
1-[3-(aminomethyl)pyrrolidin-1-yl]-5-(4-tert-butylphenyl)pentan-1-one;hydrochloride
CID 119484639
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenoxy)ethanone
CID 124611230
1-(3-aminopyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one;hydrochloride
CID 119482522
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride
CID 119519933
3-(4-bromophenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
CID 90586896
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-bromophenyl)ethanone;hydrochloride
CID 119411406
methyl 4-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]benzoate;hydrochloride
CID 167311591
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one
CID 119486898

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride (CID 119486290) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride is Cl.NCC1CCN(C(=O)CCc2ccc(Br)cc2)C1.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride?
The InChIKey is SDCHPNJCUTZPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O.ClH/c15-13-4-1-11(2-5-13)3-6-14(18)17-8-7-12(9-16)10-17;/h1-2,4-5,12H,3,6-10,16H2;1H.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride?
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride has a molecular weight of 347.68 g/mol, XLogP of 2.61, 4 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]-3-(4-bromophenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 119486290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).