1-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]butan-2-amine

C14H18BrN3 — CID 114063046

IUPAC1-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(-n2ccnc2C)c(Br)c1
InChIInChI=1S/C14H18BrN3/c1-3-12(16)8-11-4-5-14(13(15)9-11)18-7-6-17-10(18)2/h4-7,9,12H,3,8,16H2,1-2H3
InChIKeyOEEJVOXRTPYCOB-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.22
Rot. Bonds4

About 1-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]butan-2-amine

1-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]butan-2-amine (PubChem CID 114063046) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 1-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]butan-2-amine
PubChem CID114063046
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name1-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(-n2ccnc2C)c(Br)c1
InChIInChI=1S/C14H18BrN3/c1-3-12(16)8-11-4-5-14(13(15)9-11)18-7-6-17-10(18)2/h4-7,9,12H,3,8,16H2,1-2H3
InChIKeyOEEJVOXRTPYCOB-UHFFFAOYSA-N
XLogP3.22
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-bromo-4-(4-iodopyrazol-1-yl)phenyl]butan-2-amine
CID 114063057
1-[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-2-amine
CID 63050993
(E)-3-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]prop-2-en-1-amine
CID 117471754
1-(4-imidazol-1-yl-3-methylphenyl)butan-2-amine
CID 63817809
1-[2-bromo-4-(2-methylimidazol-1-yl)phenyl]propan-2-amine
CID 114061019
5-bromo-2-(2-methylimidazol-1-yl)aniline
CID 24707563
(1S)-1-[2-(2-methylimidazol-1-yl)phenyl]propan-1-amine
CID 103959121
1-[3-bromo-4-(2-pyridin-4-ylethoxy)phenyl]butan-2-amine
CID 63051166
[3-methoxy-4-(2-methylimidazol-1-yl)phenyl]methanamine
CID 84682959
1-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]butan-2-amine
CID 63421771
1-[2-(aminomethyl)-4-pyridinyl]butan-2-amine
CID 170890841
1-[3,5-dibromo-4-(2-imidazol-1-ylethoxy)phenyl]butan-2-amine
CID 107740010

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]butan-2-amine?
The IUPAC name of 1-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]butan-2-amine (CID 114063046) is 1-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]butan-2-amine?
The canonical SMILES for 1-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]butan-2-amine is CCC(N)Cc1ccc(-n2ccnc2C)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]butan-2-amine?
The InChIKey is OEEJVOXRTPYCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-3-12(16)8-11-4-5-14(13(15)9-11)18-7-6-17-10(18)2/h4-7,9,12H,3,8,16H2,1-2H3.
What are the key properties of 1-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]butan-2-amine?
1-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]butan-2-amine has a molecular weight of 308.22 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]butan-2-amine is sourced from PubChem (CID 114063046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).