[1-[(4-bromo-3-chlorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride

C13H19BrCl2N2 — CID 120847005

IUPAC[1-[(4-bromo-3-chlorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC1(CN)CCN(Cc2ccc(Br)c(Cl)c2)C1.Cl
InChIInChI=1S/C13H18BrClN2.ClH/c1-13(8-16)4-5-17(9-13)7-10-2-3-11(14)12(15)6-10;/h2-3,6H,4-5,7-9,16H2,1H3;1H
InChIKeyOVJVDPNWDAWAAD-UHFFFAOYSA-N
MW354.12 g/mol
LogP3.69
Rot. Bonds3

About [1-[(4-bromo-3-chlorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride

[1-[(4-bromo-3-chlorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120847005) has the molecular formula C13H19BrCl2N2 and a molecular weight of 354.12 g/mol. Its IUPAC name is [1-[(4-bromo-3-chlorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-[(4-bromo-3-chlorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120847005
Molecular FormulaC13H19BrCl2N2
Molecular Weight354.12 g/mol
Exact Mass352.01
IUPAC Name[1-[(4-bromo-3-chlorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC1(CN)CCN(Cc2ccc(Br)c(Cl)c2)C1.Cl
InChIInChI=1S/C13H18BrClN2.ClH/c1-13(8-16)4-5-17(9-13)7-10-2-3-11(14)12(15)6-10;/h2-3,6H,4-5,7-9,16H2,1H3;1H
InChIKeyOVJVDPNWDAWAAD-UHFFFAOYSA-N
XLogP3.69
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.12
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-[(4-bromo-3-methylphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120780404
[1-[(4-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120772034
[1-[(4-tert-butylphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120771872
[1-[(3,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120781185
[1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120771819
[1-[(2,6-dichlorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120771962
[1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120772351
[1-[(4-fluoro-3-methylphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120780449
[1-[(6-methoxynaphthalen-2-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120780544
[3-methyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120772784
[1-(4-bromo-3-chlorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120778219
[1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120780984

Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromo-3-chlorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [1-[(4-bromo-3-chlorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120847005) is [1-[(4-bromo-3-chlorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-[(4-bromo-3-chlorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [1-[(4-bromo-3-chlorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride is CC1(CN)CCN(Cc2ccc(Br)c(Cl)c2)C1.Cl.
What is the InChIKey of [1-[(4-bromo-3-chlorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is OVJVDPNWDAWAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2.ClH/c1-13(8-16)4-5-17(9-13)7-10-2-3-11(14)12(15)6-10;/h2-3,6H,4-5,7-9,16H2,1H3;1H.
What are the key properties of [1-[(4-bromo-3-chlorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
[1-[(4-bromo-3-chlorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 354.12 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromo-3-chlorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120847005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).