1-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine

C17H28BrN3 — CID 102770943

IUPAC1-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCC(C)NCc1ccc(CN2CCC(N(C)C)C2)c(Br)c1
InChIInChI=1S/C17H28BrN3/c1-13(2)19-10-14-5-6-15(17(18)9-14)11-21-8-7-16(12-21)20(3)4/h5-6,9,13,16,19H,7-8,10-12H2,1-4H3
InChIKeyXIWLFIPDUSLEKJ-UHFFFAOYSA-N
MW354.34 g/mol
LogP3.08
Rot. Bonds6

About 1-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine

1-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine (PubChem CID 102770943) has the molecular formula C17H28BrN3 and a molecular weight of 354.34 g/mol. Its IUPAC name is 1-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
PubChem CID102770943
Molecular FormulaC17H28BrN3
Molecular Weight354.34 g/mol
Exact Mass353.15
IUPAC Name1-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCC(C)NCc1ccc(CN2CCC(N(C)C)C2)c(Br)c1
InChIInChI=1S/C17H28BrN3/c1-13(2)19-10-14-5-6-15(17(18)9-14)11-21-8-7-16(12-21)20(3)4/h5-6,9,13,16,19H,7-8,10-12H2,1-4H3
InChIKeyXIWLFIPDUSLEKJ-UHFFFAOYSA-N
XLogP3.08
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N-methylcyclobutanamine
CID 102771970
1-[(2-bromo-4-fluorophenyl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 63165132
N-[[3-bromo-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]propan-2-amine
CID 102769808
N,N-dimethyl-1-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]piperidin-4-amine
CID 62433546
N-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N-(2-methylpropyl)cyclopropanamine
CID 102770233
1-[(4-bromo-2-fluorophenyl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 63165088
N-[[3-bromo-4-[(3-tert-butylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine
CID 102771876
N-[[3-bromo-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 102768872
N-[[3-bromo-4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 103539667
1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 63166063
N-[[3-bromo-4-[(4-methylazepan-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 102771076
N-[[4-fluoro-3-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]propan-2-amine
CID 107453780

Frequently Asked Questions

What is the IUPAC name of 1-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of 1-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine (CID 102770943) is 1-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for 1-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine is CC(C)NCc1ccc(CN2CCC(N(C)C)C2)c(Br)c1.
What is the InChIKey of 1-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is XIWLFIPDUSLEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrN3/c1-13(2)19-10-14-5-6-15(17(18)9-14)11-21-8-7-16(12-21)20(3)4/h5-6,9,13,16,19H,7-8,10-12H2,1-4H3.
What are the key properties of 1-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine?
1-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 354.34 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 102770943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).