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

C16H15BrClN — CID 79979060

IUPAC4-bromo-2-chloro-N-[(3-cyclopropylphenyl)methyl]aniline
SMILESClc1cc(Br)ccc1NCc1cccc(C2CC2)c1
InChIInChI=1S/C16H15BrClN/c17-14-6-7-16(15(18)9-14)19-10-11-2-1-3-13(8-11)12-4-5-12/h1-3,6-9,12,19H,4-5,10H2
InChIKeyZSWGCRFRXNNHPG-UHFFFAOYSA-N
MW336.66 g/mol
LogP5.59
Rot. Bonds4

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

4-bromo-2-chloro-N-[(3-cyclopropylphenyl)methyl]aniline (PubChem CID 79979060) has the molecular formula C16H15BrClN and a molecular weight of 336.66 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-[(3-cyclopropylphenyl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2-chloro-N-[(3-cyclopropylphenyl)methyl]aniline
PubChem CID79979060
Molecular FormulaC16H15BrClN
Molecular Weight336.66 g/mol
Exact Mass335.01
IUPAC Name4-bromo-2-chloro-N-[(3-cyclopropylphenyl)methyl]aniline
SMILESClc1cc(Br)ccc1NCc1cccc(C2CC2)c1
InChIInChI=1S/C16H15BrClN/c17-14-6-7-16(15(18)9-14)19-10-11-2-1-3-13(8-11)12-4-5-12/h1-3,6-9,12,19H,4-5,10H2
InChIKeyZSWGCRFRXNNHPG-UHFFFAOYSA-N
XLogP5.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.66
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-[(3-cyclopropylphenyl)methyl]aniline?
The IUPAC name of 4-bromo-2-chloro-N-[(3-cyclopropylphenyl)methyl]aniline (CID 79979060) is 4-bromo-2-chloro-N-[(3-cyclopropylphenyl)methyl]aniline.
What is the SMILES notation for 4-bromo-2-chloro-N-[(3-cyclopropylphenyl)methyl]aniline?
The canonical SMILES for 4-bromo-2-chloro-N-[(3-cyclopropylphenyl)methyl]aniline is Clc1cc(Br)ccc1NCc1cccc(C2CC2)c1.
What is the InChIKey of 4-bromo-2-chloro-N-[(3-cyclopropylphenyl)methyl]aniline?
The InChIKey is ZSWGCRFRXNNHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClN/c17-14-6-7-16(15(18)9-14)19-10-11-2-1-3-13(8-11)12-4-5-12/h1-3,6-9,12,19H,4-5,10H2.
What are the key properties of 4-bromo-2-chloro-N-[(3-cyclopropylphenyl)methyl]aniline?
4-bromo-2-chloro-N-[(3-cyclopropylphenyl)methyl]aniline has a molecular weight of 336.66 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-N-[(3-cyclopropylphenyl)methyl]aniline is sourced from PubChem (CID 79979060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).