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

C18H20BrNO — CID 79969747

IUPAC3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-(methoxymethyl)aniline
SMILESCOCc1c(Br)cccc1NCc1ccc(C2CC2)cc1
InChIInChI=1S/C18H20BrNO/c1-21-12-16-17(19)3-2-4-18(16)20-11-13-5-7-14(8-6-13)15-9-10-15/h2-8,15,20H,9-12H2,1H3
InChIKeyFZOGYVMJTATGJC-UHFFFAOYSA-N
MW346.27 g/mol
LogP5.09
Rot. Bonds6

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

3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-(methoxymethyl)aniline (PubChem CID 79969747) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is 3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-(methoxymethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-(methoxymethyl)aniline
PubChem CID79969747
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC Name3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-(methoxymethyl)aniline
SMILESCOCc1c(Br)cccc1NCc1ccc(C2CC2)cc1
InChIInChI=1S/C18H20BrNO/c1-21-12-16-17(19)3-2-4-18(16)20-11-13-5-7-14(8-6-13)15-9-10-15/h2-8,15,20H,9-12H2,1H3
InChIKeyFZOGYVMJTATGJC-UHFFFAOYSA-N
XLogP5.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.27
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-[(4-ethylphenyl)methyl]-2-(methoxymethyl)aniline
CID 63452483
3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-methylaniline
CID 107629796
3-bromo-2-(methoxymethyl)-N-[(3-methoxyphenyl)methyl]aniline
CID 61166179
3-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-2-(methoxymethyl)aniline
CID 81145860
3-bromo-N-[(5-bromo-3-pyridinyl)methyl]-2-(methoxymethyl)aniline
CID 104796784
3-bromo-2-(methoxymethyl)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 103818965
3-bromo-2-(methoxymethyl)-N-[(3-nitrophenyl)methyl]aniline
CID 61165980
2,4-dibromo-N-[(4-cyclopropylphenyl)methyl]-5-methoxyaniline
CID 103411352
3-bromo-2-(methoxymethyl)-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 78943842
3-bromo-N-(furan-2-ylmethyl)-2-(methoxymethyl)aniline
CID 61167539
2-bromo-N-[(4-cyclopropylphenyl)methyl]-5-methoxyaniline
CID 79984094
1-[[3-bromo-2-(methoxymethyl)anilino]methyl]cycloheptan-1-ol
CID 61167751

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-(methoxymethyl)aniline?
The IUPAC name of 3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-(methoxymethyl)aniline (CID 79969747) is 3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-(methoxymethyl)aniline.
What is the SMILES notation for 3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-(methoxymethyl)aniline?
The canonical SMILES for 3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-(methoxymethyl)aniline is COCc1c(Br)cccc1NCc1ccc(C2CC2)cc1.
What is the InChIKey of 3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-(methoxymethyl)aniline?
The InChIKey is FZOGYVMJTATGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO/c1-21-12-16-17(19)3-2-4-18(16)20-11-13-5-7-14(8-6-13)15-9-10-15/h2-8,15,20H,9-12H2,1H3.
What are the key properties of 3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-(methoxymethyl)aniline?
3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-(methoxymethyl)aniline has a molecular weight of 346.27 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-(methoxymethyl)aniline is sourced from PubChem (CID 79969747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).