2-(bromomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butan-1-amine

C12H25BrN2 — CID 79319460

IUPAC2-(bromomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butan-1-amine
SMILESCCC(CBr)CN(C)CC1CCCN1C
InChIInChI=1S/C12H25BrN2/c1-4-11(8-13)9-14(2)10-12-6-5-7-15(12)3/h11-12H,4-10H2,1-3H3
InChIKeyMBGQBFRIHSAVHY-UHFFFAOYSA-N
MW277.25 g/mol
LogP2.43
Rot. Bonds6

About 2-(bromomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butan-1-amine

2-(bromomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butan-1-amine (PubChem CID 79319460) has the molecular formula C12H25BrN2 and a molecular weight of 277.25 g/mol. Its IUPAC name is 2-(bromomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name2-(bromomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butan-1-amine
PubChem CID79319460
Molecular FormulaC12H25BrN2
Molecular Weight277.25 g/mol
Exact Mass276.12
IUPAC Name2-(bromomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butan-1-amine
SMILESCCC(CBr)CN(C)CC1CCCN1C
InChIInChI=1S/C12H25BrN2/c1-4-11(8-13)9-14(2)10-12-6-5-7-15(12)3/h11-12H,4-10H2,1-3H3
InChIKeyMBGQBFRIHSAVHY-UHFFFAOYSA-N
XLogP2.43
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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

(2R)-1-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-2-ol
CID 103935244
1-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]pentan-2-ol
CID 79315558
2-methyl-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propanenitrile
CID 79314144
N'-methyl-N'-[(1-methylpyrrolidin-2-yl)methyl]-2-propan-2-ylpropane-1,3-diamine
CID 79319228
3-bromo-N,2,2-trimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]propan-1-amine
CID 79318918
N,2-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]pentane-1,5-diamine
CID 104682305
1-(cyclopropylamino)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-2-ol
CID 79314199
N-[[1-(bromomethyl)cyclopentyl]methyl]-N-methyl-1-(1-methylpyrrolidin-2-yl)methanamine
CID 79319455
N-methyl-1-(1-methylpyrrolidin-2-yl)-N-(oxiran-2-ylmethyl)methanamine
CID 79313818
N'-methyl-N'-[(1-methylpyrrolidin-2-yl)methyl]-N-propan-2-ylethane-1,2-diamine
CID 79314288
N'-methyl-N'-[(1-methylpyrrolidin-2-yl)methyl]-N-propylethane-1,2-diamine
CID 79314040
2-[[methyl-[(1-methylpiperidin-3-yl)methyl]amino]methyl]butan-1-ol
CID 115250966

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butan-1-amine?
The IUPAC name of 2-(bromomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butan-1-amine (CID 79319460) is 2-(bromomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butan-1-amine.
What is the SMILES notation for 2-(bromomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butan-1-amine?
The canonical SMILES for 2-(bromomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butan-1-amine is CCC(CBr)CN(C)CC1CCCN1C.
What is the InChIKey of 2-(bromomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butan-1-amine?
The InChIKey is MBGQBFRIHSAVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25BrN2/c1-4-11(8-13)9-14(2)10-12-6-5-7-15(12)3/h11-12H,4-10H2,1-3H3.
What are the key properties of 2-(bromomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butan-1-amine?
2-(bromomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butan-1-amine has a molecular weight of 277.25 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butan-1-amine is sourced from PubChem (CID 79319460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).