3-(1-methyl-1H-imidazol-1-ium-2-yl)propan-1-amine bromide

C7H14BrN3 — CID 66882482

IUPAC3-(1-methyl-1H-imidazol-1-ium-2-yl)propan-1-amine bromide
SMILESC[NH+]1C=CN=C1CCCN.[Br-]
InChIInChI=1S/C7H13N3.BrH/c1-10-6-5-9-7(10)3-2-4-8;/h5-6H,2-4,8H2,1H3;1H
InChIKeyDOJHVDKDOZXBMY-UHFFFAOYSA-N
MW220.11 g/mol
LogP-3.87
Rot. Bonds3

About 3-(1-methyl-1H-imidazol-1-ium-2-yl)propan-1-amine bromide

3-(1-methyl-1H-imidazol-1-ium-2-yl)propan-1-amine bromide (PubChem CID 66882482) has the molecular formula C7H14BrN3 and a molecular weight of 220.11 g/mol. Its IUPAC name is 3-(1-methyl-1H-imidazol-1-ium-2-yl)propan-1-amine bromide.

Molecular Properties

Compound Name3-(1-methyl-1H-imidazol-1-ium-2-yl)propan-1-amine bromide
PubChem CID66882482
Molecular FormulaC7H14BrN3
Molecular Weight220.11 g/mol
Exact Mass219.04
IUPAC Name3-(1-methyl-1H-imidazol-1-ium-2-yl)propan-1-amine bromide
SMILESC[NH+]1C=CN=C1CCCN.[Br-]
InChIInChI=1S/C7H13N3.BrH/c1-10-6-5-9-7(10)3-2-4-8;/h5-6H,2-4,8H2,1H3;1H
InChIKeyDOJHVDKDOZXBMY-UHFFFAOYSA-N
XLogP-3.87
TPSA42.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.11
LogP ≤ 5-3.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1,2-Dimethylimidazolium chloride
CID 66809752
1-butyl-1H-imidazol-1-ium bromide
CID 66978243
2-propan-2-yl-1H-imidazol-1-ium
CID 20276869
1,2,3-trimethyl-1H-imidazole-1,3-diium
CID 20652611
3-methyl-2-[(3-methyl-1H-imidazole-1,3-diium-2-yl)methyl]-1H-imidazole-1,3-diium
CID 20776929
2-ethyl-1-methyl-1H-imidazol-1-ium tetrafluoroborate
CID 23023232
1-methanidyl-2-methyl-1H-imidazol-1-ium
CID 57868272
1-methanidyl-2-propan-2-yl-1H-imidazol-1-ium
CID 59401491
1-butyl-2-methyl-1H-imidazol-1-ium chloride
CID 66619869
2-butyl-1-methyl-1H-imidazol-1-ium chloride
CID 66620565
2-butyl-1-methyl-1H-imidazol-1-ium bromide
CID 66620666
2-ethyl-1-methyl-1H-imidazol-1-ium bromide
CID 66639976

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-1H-imidazol-1-ium-2-yl)propan-1-amine bromide?
The IUPAC name of 3-(1-methyl-1H-imidazol-1-ium-2-yl)propan-1-amine bromide (CID 66882482) is 3-(1-methyl-1H-imidazol-1-ium-2-yl)propan-1-amine bromide.
What is the SMILES notation for 3-(1-methyl-1H-imidazol-1-ium-2-yl)propan-1-amine bromide?
The canonical SMILES for 3-(1-methyl-1H-imidazol-1-ium-2-yl)propan-1-amine bromide is C[NH+]1C=CN=C1CCCN.[Br-].
What is the InChIKey of 3-(1-methyl-1H-imidazol-1-ium-2-yl)propan-1-amine bromide?
The InChIKey is DOJHVDKDOZXBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3.BrH/c1-10-6-5-9-7(10)3-2-4-8;/h5-6H,2-4,8H2,1H3;1H.
What are the key properties of 3-(1-methyl-1H-imidazol-1-ium-2-yl)propan-1-amine bromide?
3-(1-methyl-1H-imidazol-1-ium-2-yl)propan-1-amine bromide has a molecular weight of 220.11 g/mol, XLogP of -3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-1H-imidazol-1-ium-2-yl)propan-1-amine bromide is sourced from PubChem (CID 66882482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).