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

C13H13BrClN3 — CID 66164277

IUPAC4-bromo-2-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline
SMILESClc1cc(Br)ccc1NCc1cncn1C1CC1
InChIInChI=1S/C13H13BrClN3/c14-9-1-4-13(12(15)5-9)17-7-11-6-16-8-18(11)10-2-3-10/h1,4-6,8,10,17H,2-3,7H2
InChIKeyCQSBOPFGVSTCAK-UHFFFAOYSA-N
MW326.63 g/mol
LogP4.25
Rot. Bonds4

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

4-bromo-2-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline (PubChem CID 66164277) has the molecular formula C13H13BrClN3 and a molecular weight of 326.63 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline
PubChem CID66164277
Molecular FormulaC13H13BrClN3
Molecular Weight326.63 g/mol
Exact Mass325.00
IUPAC Name4-bromo-2-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline
SMILESClc1cc(Br)ccc1NCc1cncn1C1CC1
InChIInChI=1S/C13H13BrClN3/c14-9-1-4-13(12(15)5-9)17-7-11-6-16-8-18(11)10-2-3-10/h1,4-6,8,10,17H,2-3,7H2
InChIKeyCQSBOPFGVSTCAK-UHFFFAOYSA-N
XLogP4.25
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.63
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-2-methylaniline
CID 66162669
4-bromo-2,3-dichloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline
CID 107788117
4-bromo-2-N-[(3-cyclopropylimidazol-4-yl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine
CID 66161739
6-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]naphthalen-2-amine
CID 81266001
2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-4-fluoroaniline
CID 66161889
3,4-dichloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline
CID 66162069
2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylaniline
CID 82761082
4-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]-3-fluoroaniline
CID 66162716
4-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]-3-methoxyaniline
CID 107621334
2-chloro-4-[(3-cyclopropylimidazol-4-yl)methylamino]benzonitrile
CID 66164671
N-[(3-cyclopropylimidazol-4-yl)methyl]-2-methylpyridin-3-amine
CID 79041997
5-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]-1,3-benzothiazol-4-amine
CID 66162297

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline?
The IUPAC name of 4-bromo-2-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline (CID 66164277) is 4-bromo-2-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-2-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline?
The canonical SMILES for 4-bromo-2-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline is Clc1cc(Br)ccc1NCc1cncn1C1CC1.
What is the InChIKey of 4-bromo-2-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline?
The InChIKey is CQSBOPFGVSTCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3/c14-9-1-4-13(12(15)5-9)17-7-11-6-16-8-18(11)10-2-3-10/h1,4-6,8,10,17H,2-3,7H2.
What are the key properties of 4-bromo-2-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline?
4-bromo-2-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline has a molecular weight of 326.63 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline is sourced from PubChem (CID 66164277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).