N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine

C16H24Br2N2O — CID 61207553

IUPACN-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine
SMILESCOc1c(Br)cc(CNCC2CCN(C(C)C)C2)cc1Br
InChIInChI=1S/C16H24Br2N2O/c1-11(2)20-5-4-12(10-20)8-19-9-13-6-14(17)16(21-3)15(18)7-13/h6-7,11-12,19H,4-5,8-10H2,1-3H3
InChIKeyUTYVAJUAVSEVMC-UHFFFAOYSA-N
MW420.19 g/mol
LogP4.04
Rot. Bonds6

About N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine

N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine (PubChem CID 61207553) has the molecular formula C16H24Br2N2O and a molecular weight of 420.19 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine
PubChem CID61207553
Molecular FormulaC16H24Br2N2O
Molecular Weight420.19 g/mol
Exact Mass418.03
IUPAC NameN-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine
SMILESCOc1c(Br)cc(CNCC2CCN(C(C)C)C2)cc1Br
InChIInChI=1S/C16H24Br2N2O/c1-11(2)20-5-4-12(10-20)8-19-9-13-6-14(17)16(21-3)15(18)7-13/h6-7,11-12,19H,4-5,8-10H2,1-3H3
InChIKeyUTYVAJUAVSEVMC-UHFFFAOYSA-N
XLogP4.04
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.19
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine
CID 61209102
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine
CID 60855920
1-cyclobutyl-N-[(3,5-dibromo-4-methoxyphenyl)methyl]methanamine
CID 43775196
N-[(4-methoxy-3-methylphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine
CID 61206805
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 63464064
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(3-methylcyclopentyl)methanamine
CID 107411813
4-[[(1-propan-2-ylpyrrolidin-3-yl)methylamino]methyl]benzene-1,2-diol
CID 61208305
2-cyclopropyl-N-[(3,5-dibromo-4-methoxyphenyl)methyl]propan-1-amine
CID 115592571
N-[(5-chloro-2-methoxyphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine
CID 61208914
1-(1-propan-2-ylpyrrolidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 61208893
N-[(3-nitrophenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine
CID 61207923
1-(3-bromo-4-methoxyphenyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]ethanamine
CID 61207365

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine?
The IUPAC name of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine (CID 61207553) is N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine.
What is the SMILES notation for N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine?
The canonical SMILES for N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine is COc1c(Br)cc(CNCC2CCN(C(C)C)C2)cc1Br.
What is the InChIKey of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine?
The InChIKey is UTYVAJUAVSEVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Br2N2O/c1-11(2)20-5-4-12(10-20)8-19-9-13-6-14(17)16(21-3)15(18)7-13/h6-7,11-12,19H,4-5,8-10H2,1-3H3.
What are the key properties of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine?
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine has a molecular weight of 420.19 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine is sourced from PubChem (CID 61207553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).