2,6-dibromo-N-[(3-cyclopropylphenyl)methyl]-4-methylaniline

C17H17Br2N — CID 79979126

IUPAC2,6-dibromo-N-[(3-cyclopropylphenyl)methyl]-4-methylaniline
SMILESCc1cc(Br)c(NCc2cccc(C3CC3)c2)c(Br)c1
InChIInChI=1S/C17H17Br2N/c1-11-7-15(18)17(16(19)8-11)20-10-12-3-2-4-14(9-12)13-5-6-13/h2-4,7-9,13,20H,5-6,10H2,1H3
InChIKeyMRSGIEPTSFBPPC-UHFFFAOYSA-N
MW395.14 g/mol
LogP6.01
Rot. Bonds4

About 2,6-dibromo-N-[(3-cyclopropylphenyl)methyl]-4-methylaniline

2,6-dibromo-N-[(3-cyclopropylphenyl)methyl]-4-methylaniline (PubChem CID 79979126) has the molecular formula C17H17Br2N and a molecular weight of 395.14 g/mol. Its IUPAC name is 2,6-dibromo-N-[(3-cyclopropylphenyl)methyl]-4-methylaniline.

Molecular Properties

Compound Name2,6-dibromo-N-[(3-cyclopropylphenyl)methyl]-4-methylaniline
PubChem CID79979126
Molecular FormulaC17H17Br2N
Molecular Weight395.14 g/mol
Exact Mass392.97
IUPAC Name2,6-dibromo-N-[(3-cyclopropylphenyl)methyl]-4-methylaniline
SMILESCc1cc(Br)c(NCc2cccc(C3CC3)c2)c(Br)c1
InChIInChI=1S/C17H17Br2N/c1-11-7-15(18)17(16(19)8-11)20-10-12-3-2-4-14(9-12)13-5-6-13/h2-4,7-9,13,20H,5-6,10H2,1H3
InChIKeyMRSGIEPTSFBPPC-UHFFFAOYSA-N
XLogP6.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.14
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-bromo-N-[(3-cyclopropylphenyl)methyl]aniline
CID 79979328
2-chloro-N-[(3-cyclopropylphenyl)methyl]-6-methylaniline
CID 79984098
2,4,6-tribromo-N-[(3-methylphenyl)methyl]aniline
CID 28991909
N-[(3-cyclopropylphenyl)methyl]-2,4,6-trifluoroaniline
CID 79983784
4-bromo-N-[(3-cyclopropylphenyl)methyl]-3-methoxyaniline
CID 82858145
1-(4-bromophenyl)-N-[(3-cyclopropylphenyl)methyl]ethanamine
CID 79979302
(1R)-1-(4-bromophenyl)-N-[(3-cyclopropylphenyl)methyl]ethanamine
CID 81354119
2,6-dibromo-N-[(3-bromo-4-fluorophenyl)methyl]-4-methylaniline
CID 28984078
3-bromo-5-chloro-N-[(3-cyclopropylphenyl)methyl]-2-methoxyaniline
CID 79968458
4-bromo-2-chloro-N-[(3-cyclopropylphenyl)methyl]aniline
CID 79979060
5-bromo-N-[(3-cyclopropylphenyl)methyl]-2-fluoroaniline
CID 79978991
2,5-dichloro-N-[(3-cyclopropylphenyl)methyl]-4-methylaniline
CID 104725967

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-N-[(3-cyclopropylphenyl)methyl]-4-methylaniline?
The IUPAC name of 2,6-dibromo-N-[(3-cyclopropylphenyl)methyl]-4-methylaniline (CID 79979126) is 2,6-dibromo-N-[(3-cyclopropylphenyl)methyl]-4-methylaniline.
What is the SMILES notation for 2,6-dibromo-N-[(3-cyclopropylphenyl)methyl]-4-methylaniline?
The canonical SMILES for 2,6-dibromo-N-[(3-cyclopropylphenyl)methyl]-4-methylaniline is Cc1cc(Br)c(NCc2cccc(C3CC3)c2)c(Br)c1.
What is the InChIKey of 2,6-dibromo-N-[(3-cyclopropylphenyl)methyl]-4-methylaniline?
The InChIKey is MRSGIEPTSFBPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2N/c1-11-7-15(18)17(16(19)8-11)20-10-12-3-2-4-14(9-12)13-5-6-13/h2-4,7-9,13,20H,5-6,10H2,1H3.
What are the key properties of 2,6-dibromo-N-[(3-cyclopropylphenyl)methyl]-4-methylaniline?
2,6-dibromo-N-[(3-cyclopropylphenyl)methyl]-4-methylaniline has a molecular weight of 395.14 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-N-[(3-cyclopropylphenyl)methyl]-4-methylaniline is sourced from PubChem (CID 79979126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).