3-bromo-5-methyl-N-[(3-methylphenyl)methyl]aniline;2-(hydroxymethyl)piperidin-4-ol

C21H29BrN2O2 — CID 162439356

IUPAC3-bromo-5-methyl-N-[(3-methylphenyl)methyl]aniline;2-(hydroxymethyl)piperidin-4-ol
SMILESCc1cccc(CNc2cc(C)cc(Br)c2)c1.OCC1CC(O)CCN1
InChIInChI=1S/C15H16BrN.C6H13NO2/c1-11-4-3-5-13(6-11)10-17-15-8-12(2)7-14(16)9-15;8-4-5-3-6(9)1-2-7-5/h3-9,17H,10H2,1-2H3;5-9H,1-4H2
InChIKeySNZQNUICLNTCBI-UHFFFAOYSA-N
MW421.38 g/mol
LogP3.77
Rot. Bonds4

About 3-bromo-5-methyl-N-[(3-methylphenyl)methyl]aniline;2-(hydroxymethyl)piperidin-4-ol

3-bromo-5-methyl-N-[(3-methylphenyl)methyl]aniline;2-(hydroxymethyl)piperidin-4-ol (PubChem CID 162439356) has the molecular formula C21H29BrN2O2 and a molecular weight of 421.38 g/mol. Its IUPAC name is 3-bromo-5-methyl-N-[(3-methylphenyl)methyl]aniline;2-(hydroxymethyl)piperidin-4-ol.

Molecular Properties

Compound Name3-bromo-5-methyl-N-[(3-methylphenyl)methyl]aniline;2-(hydroxymethyl)piperidin-4-ol
PubChem CID162439356
Molecular FormulaC21H29BrN2O2
Molecular Weight421.38 g/mol
Exact Mass420.14
IUPAC Name3-bromo-5-methyl-N-[(3-methylphenyl)methyl]aniline;2-(hydroxymethyl)piperidin-4-ol
SMILESCc1cccc(CNc2cc(C)cc(Br)c2)c1.OCC1CC(O)CCN1
InChIInChI=1S/C15H16BrN.C6H13NO2/c1-11-4-3-5-13(6-11)10-17-15-8-12(2)7-14(16)9-15;8-4-5-3-6(9)1-2-7-5/h3-9,17H,10H2,1-2H3;5-9H,1-4H2
InChIKeySNZQNUICLNTCBI-UHFFFAOYSA-N
XLogP3.77
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-N-[(3-methylphenyl)methyl]aniline;2-(hydroxymethyl)piperidin-4-ol?
The IUPAC name of 3-bromo-5-methyl-N-[(3-methylphenyl)methyl]aniline;2-(hydroxymethyl)piperidin-4-ol (CID 162439356) is 3-bromo-5-methyl-N-[(3-methylphenyl)methyl]aniline;2-(hydroxymethyl)piperidin-4-ol.
What is the SMILES notation for 3-bromo-5-methyl-N-[(3-methylphenyl)methyl]aniline;2-(hydroxymethyl)piperidin-4-ol?
The canonical SMILES for 3-bromo-5-methyl-N-[(3-methylphenyl)methyl]aniline;2-(hydroxymethyl)piperidin-4-ol is Cc1cccc(CNc2cc(C)cc(Br)c2)c1.OCC1CC(O)CCN1.
What is the InChIKey of 3-bromo-5-methyl-N-[(3-methylphenyl)methyl]aniline;2-(hydroxymethyl)piperidin-4-ol?
The InChIKey is SNZQNUICLNTCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN.C6H13NO2/c1-11-4-3-5-13(6-11)10-17-15-8-12(2)7-14(16)9-15;8-4-5-3-6(9)1-2-7-5/h3-9,17H,10H2,1-2H3;5-9H,1-4H2.
What are the key properties of 3-bromo-5-methyl-N-[(3-methylphenyl)methyl]aniline;2-(hydroxymethyl)piperidin-4-ol?
3-bromo-5-methyl-N-[(3-methylphenyl)methyl]aniline;2-(hydroxymethyl)piperidin-4-ol has a molecular weight of 421.38 g/mol, XLogP of 3.77, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-N-[(3-methylphenyl)methyl]aniline;2-(hydroxymethyl)piperidin-4-ol is sourced from PubChem (CID 162439356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).