3-bromo-N,2,2-trimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]propan-1-amine

C12H25BrN2 — CID 79318918

IUPAC3-bromo-N,2,2-trimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]propan-1-amine
SMILESCN(CC1CCCN1C)CC(C)(C)CBr
InChIInChI=1S/C12H25BrN2/c1-12(2,9-13)10-14(3)8-11-6-5-7-15(11)4/h11H,5-10H2,1-4H3
InChIKeyBXOLZJYDPIKHPM-UHFFFAOYSA-N
MW277.25 g/mol
LogP2.43
Rot. Bonds5

About 3-bromo-N,2,2-trimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]propan-1-amine

3-bromo-N,2,2-trimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]propan-1-amine (PubChem CID 79318918) has the molecular formula C12H25BrN2 and a molecular weight of 277.25 g/mol. Its IUPAC name is 3-bromo-N,2,2-trimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-bromo-N,2,2-trimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]propan-1-amine
PubChem CID79318918
Molecular FormulaC12H25BrN2
Molecular Weight277.25 g/mol
Exact Mass276.12
IUPAC Name3-bromo-N,2,2-trimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]propan-1-amine
SMILESCN(CC1CCCN1C)CC(C)(C)CBr
InChIInChI=1S/C12H25BrN2/c1-12(2,9-13)10-14(3)8-11-6-5-7-15(11)4/h11H,5-10H2,1-4H3
InChIKeyBXOLZJYDPIKHPM-UHFFFAOYSA-N
XLogP2.43
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylamino)-2-methyl-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-ol
CID 79317268
2,2-dimethyl-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propanehydrazide
CID 79631821
1-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-2-phenylpropan-2-ol
CID 79318601
1-N-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]-2-phenylpropane-1,2-diamine
CID 79319905
1-N,2,2-trimethyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]-3-N-propylbutane-1,3-diamine
CID 79313405
2-(ethylamino)-2-methyl-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propanoic acid
CID 79315014
N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]but-3-yn-1-amine
CID 79319044
N-[[1-(bromomethyl)cyclopentyl]methyl]-N-methyl-1-(1-methylpyrrolidin-2-yl)methanamine
CID 79319455
3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-2,2-dimethylpropan-1-ol
CID 115277941
2-(bromomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butan-1-amine
CID 79319460
2-methyl-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-2-(propylamino)propanenitrile
CID 79315856
(2R)-1-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-2-ol
CID 103935244

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N,2,2-trimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]propan-1-amine?
The IUPAC name of 3-bromo-N,2,2-trimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]propan-1-amine (CID 79318918) is 3-bromo-N,2,2-trimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-bromo-N,2,2-trimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]propan-1-amine?
The canonical SMILES for 3-bromo-N,2,2-trimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]propan-1-amine is CN(CC1CCCN1C)CC(C)(C)CBr.
What is the InChIKey of 3-bromo-N,2,2-trimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]propan-1-amine?
The InChIKey is BXOLZJYDPIKHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25BrN2/c1-12(2,9-13)10-14(3)8-11-6-5-7-15(11)4/h11H,5-10H2,1-4H3.
What are the key properties of 3-bromo-N,2,2-trimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]propan-1-amine?
3-bromo-N,2,2-trimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]propan-1-amine has a molecular weight of 277.25 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N,2,2-trimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 79318918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).