N-[(4-bromo-3-methylphenyl)methyl]-4-methyl-2-propoxyaniline

C18H22BrNO — CID 66472407

IUPACN-[(4-bromo-3-methylphenyl)methyl]-4-methyl-2-propoxyaniline
SMILESCCCOc1cc(C)ccc1NCc1ccc(Br)c(C)c1
InChIInChI=1S/C18H22BrNO/c1-4-9-21-18-10-13(2)5-8-17(18)20-12-15-6-7-16(19)14(3)11-15/h5-8,10-11,20H,4,9,12H2,1-3H3
InChIKeySMTLKOZKLSCZIB-UHFFFAOYSA-N
MW348.28 g/mol
LogP5.47
Rot. Bonds6

About N-[(4-bromo-3-methylphenyl)methyl]-4-methyl-2-propoxyaniline

N-[(4-bromo-3-methylphenyl)methyl]-4-methyl-2-propoxyaniline (PubChem CID 66472407) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is N-[(4-bromo-3-methylphenyl)methyl]-4-methyl-2-propoxyaniline.

Molecular Properties

Compound NameN-[(4-bromo-3-methylphenyl)methyl]-4-methyl-2-propoxyaniline
PubChem CID66472407
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC NameN-[(4-bromo-3-methylphenyl)methyl]-4-methyl-2-propoxyaniline
SMILESCCCOc1cc(C)ccc1NCc1ccc(Br)c(C)c1
InChIInChI=1S/C18H22BrNO/c1-4-9-21-18-10-13(2)5-8-17(18)20-12-15-6-7-16(19)14(3)11-15/h5-8,10-11,20H,4,9,12H2,1-3H3
InChIKeySMTLKOZKLSCZIB-UHFFFAOYSA-N
XLogP5.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.28
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromophenyl)methyl]-4-methyl-2-propoxyaniline
CID 63453167
N-[(3-bromo-4-methylphenyl)methyl]-2-ethoxy-4-methylaniline
CID 105401396
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-methyl-2-propoxyaniline
CID 102834473
N-[(3-bromothiophen-2-yl)methyl]-4-methyl-2-propoxyaniline
CID 115380179
N-[(6-bromo-2-pyridinyl)methyl]-4-methyl-2-propoxyaniline
CID 115938149
N-[(5-ethylfuran-2-yl)methyl]-4-methyl-2-propoxyaniline
CID 62347253
N-[(3-bromo-4-ethoxyphenyl)methyl]-2,4-dimethylaniline
CID 126120613
N-(furan-2-ylmethyl)-4-methyl-2-propoxyaniline
CID 54864634
4-methyl-2-propoxy-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103818721
N-[(3-bromo-4-fluorophenyl)methyl]-2-propoxyaniline
CID 43682303
4-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-propoxyaniline
CID 60935404
N-benzyl-2-(2-methoxyethoxy)-4-methylaniline
CID 60935556

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-4-methyl-2-propoxyaniline?
The IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-4-methyl-2-propoxyaniline (CID 66472407) is N-[(4-bromo-3-methylphenyl)methyl]-4-methyl-2-propoxyaniline.
What is the SMILES notation for N-[(4-bromo-3-methylphenyl)methyl]-4-methyl-2-propoxyaniline?
The canonical SMILES for N-[(4-bromo-3-methylphenyl)methyl]-4-methyl-2-propoxyaniline is CCCOc1cc(C)ccc1NCc1ccc(Br)c(C)c1.
What is the InChIKey of N-[(4-bromo-3-methylphenyl)methyl]-4-methyl-2-propoxyaniline?
The InChIKey is SMTLKOZKLSCZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-4-9-21-18-10-13(2)5-8-17(18)20-12-15-6-7-16(19)14(3)11-15/h5-8,10-11,20H,4,9,12H2,1-3H3.
What are the key properties of N-[(4-bromo-3-methylphenyl)methyl]-4-methyl-2-propoxyaniline?
N-[(4-bromo-3-methylphenyl)methyl]-4-methyl-2-propoxyaniline has a molecular weight of 348.28 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-methylphenyl)methyl]-4-methyl-2-propoxyaniline is sourced from PubChem (CID 66472407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).