4-bromo-3-[(4-methoxy-N-methylanilino)methyl]phenol

C15H16BrNO2 — CID 82978304

IUPAC4-bromo-3-[(4-methoxy-N-methylanilino)methyl]phenol
SMILESCOc1ccc(N(C)Cc2cc(O)ccc2Br)cc1
InChIInChI=1S/C15H16BrNO2/c1-17(12-3-6-14(19-2)7-4-12)10-11-9-13(18)5-8-15(11)16/h3-9,18H,10H2,1-2H3
InChIKeySQSXUHIGZRQGDI-UHFFFAOYSA-N
MW322.20 g/mol
LogP3.80
Rot. Bonds4

About 4-bromo-3-[(4-methoxy-N-methylanilino)methyl]phenol

4-bromo-3-[(4-methoxy-N-methylanilino)methyl]phenol (PubChem CID 82978304) has the molecular formula C15H16BrNO2 and a molecular weight of 322.20 g/mol. Its IUPAC name is 4-bromo-3-[(4-methoxy-N-methylanilino)methyl]phenol.

Molecular Properties

Compound Name4-bromo-3-[(4-methoxy-N-methylanilino)methyl]phenol
PubChem CID82978304
Molecular FormulaC15H16BrNO2
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Name4-bromo-3-[(4-methoxy-N-methylanilino)methyl]phenol
SMILESCOc1ccc(N(C)Cc2cc(O)ccc2Br)cc1
InChIInChI=1S/C15H16BrNO2/c1-17(12-3-6-14(19-2)7-4-12)10-11-9-13(18)5-8-15(11)16/h3-9,18H,10H2,1-2H3
InChIKeySQSXUHIGZRQGDI-UHFFFAOYSA-N
XLogP3.80
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-3-[(4-ethyl-N-methylanilino)methyl]phenol
CID 82978315
5-methoxy-2-[(4-methoxy-N-methylanilino)methyl]phenol
CID 82978581
4-methoxy-2-[(4-methoxy-N-methylanilino)methyl]phenol
CID 82978580
N-[(2-bromo-5-methoxyphenyl)methyl]-3-fluoro-N-methylaniline
CID 65325822
1-[(2-bromo-4-methoxyphenyl)methyl]-1-(4-methoxyphenyl)hydrazine
CID 11416437
4-bromo-3-[(3-methoxy-N-methylanilino)methyl]aniline
CID 115297677
5-methoxy-2-[(N,3,5-trimethylanilino)methyl]phenol
CID 82978542
4-[(5-amino-2-methoxyphenyl)methyl-methylamino]phenol
CID 107733778
2-methoxy-5-[(4-methoxy-N-methylanilino)methyl]phenol
CID 82978512
4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzoic acid
CID 114485460
4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzonitrile
CID 114481139
3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarbothioamide
CID 102666205

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(4-methoxy-N-methylanilino)methyl]phenol?
The IUPAC name of 4-bromo-3-[(4-methoxy-N-methylanilino)methyl]phenol (CID 82978304) is 4-bromo-3-[(4-methoxy-N-methylanilino)methyl]phenol.
What is the SMILES notation for 4-bromo-3-[(4-methoxy-N-methylanilino)methyl]phenol?
The canonical SMILES for 4-bromo-3-[(4-methoxy-N-methylanilino)methyl]phenol is COc1ccc(N(C)Cc2cc(O)ccc2Br)cc1.
What is the InChIKey of 4-bromo-3-[(4-methoxy-N-methylanilino)methyl]phenol?
The InChIKey is SQSXUHIGZRQGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2/c1-17(12-3-6-14(19-2)7-4-12)10-11-9-13(18)5-8-15(11)16/h3-9,18H,10H2,1-2H3.
What are the key properties of 4-bromo-3-[(4-methoxy-N-methylanilino)methyl]phenol?
4-bromo-3-[(4-methoxy-N-methylanilino)methyl]phenol has a molecular weight of 322.20 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(4-methoxy-N-methylanilino)methyl]phenol is sourced from PubChem (CID 82978304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).