4-bromo-2,3-dichloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline

C13H12BrCl2N3 — CID 107788117

IUPAC4-bromo-2,3-dichloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline
SMILESClc1c(Br)ccc(NCc2cncn2C2CC2)c1Cl
InChIInChI=1S/C13H12BrCl2N3/c14-10-3-4-11(13(16)12(10)15)18-6-9-5-17-7-19(9)8-1-2-8/h3-5,7-8,18H,1-2,6H2
InChIKeyZMAFEQVAPKJNMJ-UHFFFAOYSA-N
MW361.07 g/mol
LogP4.90
Rot. Bonds4

About 4-bromo-2,3-dichloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline

4-bromo-2,3-dichloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline (PubChem CID 107788117) has the molecular formula C13H12BrCl2N3 and a molecular weight of 361.07 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline
PubChem CID107788117
Molecular FormulaC13H12BrCl2N3
Molecular Weight361.07 g/mol
Exact Mass358.96
IUPAC Name4-bromo-2,3-dichloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline
SMILESClc1c(Br)ccc(NCc2cncn2C2CC2)c1Cl
InChIInChI=1S/C13H12BrCl2N3/c14-10-3-4-11(13(16)12(10)15)18-6-9-5-17-7-19(9)8-1-2-8/h3-5,7-8,18H,1-2,6H2
InChIKeyZMAFEQVAPKJNMJ-UHFFFAOYSA-N
XLogP4.90
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.07
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline
CID 66164277
2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-4-fluoroaniline
CID 66161889
2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylaniline
CID 82761082
4-bromo-2,3-dichloro-N-[(3-ethylimidazol-4-yl)methyl]aniline
CID 107787455
4-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-2-methylaniline
CID 66162669
3,4-dichloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline
CID 66162069
4-bromo-2-N-[(3-cyclopropylimidazol-4-yl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine
CID 66161739
N-[(3-cyclopropylimidazol-4-yl)methyl]-2-methylpyridin-3-amine
CID 79041997
N-[(3-cyclopropylimidazol-4-yl)methyl]pyrimidin-5-amine
CID 107588333
2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-4,6-difluoroaniline
CID 66164475
N-[(3-cyclopropylimidazol-4-yl)methyl]-2-methylsulfonylaniline
CID 66162319
4-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]-3-fluoroaniline
CID 66162716

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dichloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline (CID 107788117) is 4-bromo-2,3-dichloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline is Clc1c(Br)ccc(NCc2cncn2C2CC2)c1Cl.
What is the InChIKey of 4-bromo-2,3-dichloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline?
The InChIKey is ZMAFEQVAPKJNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrCl2N3/c14-10-3-4-11(13(16)12(10)15)18-6-9-5-17-7-19(9)8-1-2-8/h3-5,7-8,18H,1-2,6H2.
What are the key properties of 4-bromo-2,3-dichloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline?
4-bromo-2,3-dichloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline has a molecular weight of 361.07 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dichloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline is sourced from PubChem (CID 107788117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).