2,4-dibromo-N-[(4-cyclopropylphenyl)methyl]-5-methoxyaniline

C17H17Br2NO — CID 103411352

IUPAC2,4-dibromo-N-[(4-cyclopropylphenyl)methyl]-5-methoxyaniline
SMILESCOc1cc(NCc2ccc(C3CC3)cc2)c(Br)cc1Br
InChIInChI=1S/C17H17Br2NO/c1-21-17-9-16(14(18)8-15(17)19)20-10-11-2-4-12(5-3-11)13-6-7-13/h2-5,8-9,13,20H,6-7,10H2,1H3
InChIKeyYHCJRHAXSAZRHO-UHFFFAOYSA-N
MW411.14 g/mol
LogP5.71
Rot. Bonds5

About 2,4-dibromo-N-[(4-cyclopropylphenyl)methyl]-5-methoxyaniline

2,4-dibromo-N-[(4-cyclopropylphenyl)methyl]-5-methoxyaniline (PubChem CID 103411352) has the molecular formula C17H17Br2NO and a molecular weight of 411.14 g/mol. Its IUPAC name is 2,4-dibromo-N-[(4-cyclopropylphenyl)methyl]-5-methoxyaniline.

Molecular Properties

Compound Name2,4-dibromo-N-[(4-cyclopropylphenyl)methyl]-5-methoxyaniline
PubChem CID103411352
Molecular FormulaC17H17Br2NO
Molecular Weight411.14 g/mol
Exact Mass408.97
IUPAC Name2,4-dibromo-N-[(4-cyclopropylphenyl)methyl]-5-methoxyaniline
SMILESCOc1cc(NCc2ccc(C3CC3)cc2)c(Br)cc1Br
InChIInChI=1S/C17H17Br2NO/c1-21-17-9-16(14(18)8-15(17)19)20-10-11-2-4-12(5-3-11)13-6-7-13/h2-5,8-9,13,20H,6-7,10H2,1H3
InChIKeyYHCJRHAXSAZRHO-UHFFFAOYSA-N
XLogP5.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.14
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-[(4-cyclopropylphenyl)methyl]-5-methoxyaniline
CID 79984094
N-[(4-cyclopropylphenyl)methyl]-4-fluoro-2-methoxyaniline
CID 79978801
2,4-dibromo-N-[(4-cyclopropylphenyl)methyl]aniline
CID 79979427
3-bromo-5-chloro-N-[(4-cyclopropylphenyl)methyl]-2-methoxyaniline
CID 79968459
N-[(4-cyclopropylphenyl)methyl]-3,4-dimethoxyaniline
CID 79969085
3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-methylaniline
CID 107629796
2,4-dibromo-N-(cyclopentylmethyl)-5-methoxyaniline
CID 103412121
3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-(methoxymethyl)aniline
CID 79969747
3-bromo-4-[(4-cyclopropylphenyl)methylamino]benzonitrile
CID 79978703
2,4-dibromo-5-methoxy-N-[[2-(methoxymethyl)phenyl]methyl]aniline
CID 103412284
N-[(4-cyclopropylphenyl)methyl]-4-methoxyaniline
CID 79979621
5-bromo-2-chloro-N-[(4-cyclopropylphenyl)methyl]aniline
CID 79983845

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-[(4-cyclopropylphenyl)methyl]-5-methoxyaniline?
The IUPAC name of 2,4-dibromo-N-[(4-cyclopropylphenyl)methyl]-5-methoxyaniline (CID 103411352) is 2,4-dibromo-N-[(4-cyclopropylphenyl)methyl]-5-methoxyaniline.
What is the SMILES notation for 2,4-dibromo-N-[(4-cyclopropylphenyl)methyl]-5-methoxyaniline?
The canonical SMILES for 2,4-dibromo-N-[(4-cyclopropylphenyl)methyl]-5-methoxyaniline is COc1cc(NCc2ccc(C3CC3)cc2)c(Br)cc1Br.
What is the InChIKey of 2,4-dibromo-N-[(4-cyclopropylphenyl)methyl]-5-methoxyaniline?
The InChIKey is YHCJRHAXSAZRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2NO/c1-21-17-9-16(14(18)8-15(17)19)20-10-11-2-4-12(5-3-11)13-6-7-13/h2-5,8-9,13,20H,6-7,10H2,1H3.
What are the key properties of 2,4-dibromo-N-[(4-cyclopropylphenyl)methyl]-5-methoxyaniline?
2,4-dibromo-N-[(4-cyclopropylphenyl)methyl]-5-methoxyaniline has a molecular weight of 411.14 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-[(4-cyclopropylphenyl)methyl]-5-methoxyaniline is sourced from PubChem (CID 103411352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).