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

C17H27BrN2 — CID 102771564

IUPACN-[[3-bromo-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(CN2CCC(C)(C)C2)c(Br)c1
InChIInChI=1S/C17H27BrN2/c1-4-8-19-11-14-5-6-15(16(18)10-14)12-20-9-7-17(2,3)13-20/h5-6,10,19H,4,7-9,11-13H2,1-3H3
InChIKeyDCKJGQXTFCECFW-UHFFFAOYSA-N
MW339.32 g/mol
LogP4.18
Rot. Bonds6

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

N-[[3-bromo-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]propan-1-amine (PubChem CID 102771564) has the molecular formula C17H27BrN2 and a molecular weight of 339.32 g/mol. Its IUPAC name is N-[[3-bromo-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]propan-1-amine
PubChem CID102771564
Molecular FormulaC17H27BrN2
Molecular Weight339.32 g/mol
Exact Mass338.14
IUPAC NameN-[[3-bromo-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(CN2CCC(C)(C)C2)c(Br)c1
InChIInChI=1S/C17H27BrN2/c1-4-8-19-11-14-5-6-15(16(18)10-14)12-20-9-7-17(2,3)13-20/h5-6,10,19H,4,7-9,11-13H2,1-3H3
InChIKeyDCKJGQXTFCECFW-UHFFFAOYSA-N
XLogP4.18
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-bromo-4-[(3,3-dimethylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 102771228
1-[3-bromo-4-[(3,3-diethylpyrrolidin-1-yl)methyl]phenyl]-N-methylmethanamine
CID 102771573
N-[[3-bromo-4-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]methyl]ethanamine
CID 102769860
N-[[3-bromo-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]propan-1-amine
CID 102771307
N-[[5-[(3,3-dimethylpyrrolidin-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
CID 107557194
N-[[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]ethanamine
CID 102768820
N-[[3-chloro-4-(3,3-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine
CID 81149815
N-[[3-bromo-4-[(2,5-dimethylmorpholin-4-yl)methyl]phenyl]methyl]propan-1-amine
CID 102769704
N-[[4-[(4-ethyl-4-methylpiperidin-1-yl)methyl]phenyl]methyl]propan-1-amine
CID 63492791
N-[[3-bromo-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]methyl]ethanamine
CID 102770550
N-[[3-bromo-4-[(3-tert-butylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine
CID 102771876
methyl 3-bromo-4-[(4,4-dimethylpiperidin-1-yl)methyl]benzoate
CID 102767604

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-bromo-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]propan-1-amine (CID 102771564) is N-[[3-bromo-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-bromo-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-bromo-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]propan-1-amine is CCCNCc1ccc(CN2CCC(C)(C)C2)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]propan-1-amine?
The InChIKey is DCKJGQXTFCECFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2/c1-4-8-19-11-14-5-6-15(16(18)10-14)12-20-9-7-17(2,3)13-20/h5-6,10,19H,4,7-9,11-13H2,1-3H3.
What are the key properties of N-[[3-bromo-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]propan-1-amine?
N-[[3-bromo-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]propan-1-amine has a molecular weight of 339.32 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 102771564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).