4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenol

C11H16BrNO — CID 112554002

IUPAC4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenol
SMILESCc1cc(Br)cc(CNC(C)C)c1O
InChIInChI=1S/C11H16BrNO/c1-7(2)13-6-9-5-10(12)4-8(3)11(9)14/h4-5,7,13-14H,6H2,1-3H3
InChIKeySSRVHUDLHZKDLB-UHFFFAOYSA-N
MW258.16 g/mol
LogP2.96
Rot. Bonds3

About 4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenol

4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenol (PubChem CID 112554002) has the molecular formula C11H16BrNO and a molecular weight of 258.16 g/mol. Its IUPAC name is 4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenol
PubChem CID112554002
Molecular FormulaC11H16BrNO
Molecular Weight258.16 g/mol
Exact Mass257.04
IUPAC Name4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenol
SMILESCc1cc(Br)cc(CNC(C)C)c1O
InChIInChI=1S/C11H16BrNO/c1-7(2)13-6-9-5-10(12)4-8(3)11(9)14/h4-5,7,13-14H,6H2,1-3H3
InChIKeySSRVHUDLHZKDLB-UHFFFAOYSA-N
XLogP2.96
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(5-bromo-2-hydroxy-3-methylphenyl)methylamino]propane-1,3-diol
CID 115907842
4-bromo-2-(ethylaminomethyl)-6-methylphenol
CID 112553820
N-[[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]methyl]propan-2-amine
CID 104647191
N-[(5-bromo-2-cyclohexyloxy-3-methylphenyl)methyl]propan-2-amine
CID 115961427
N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 112620365
N-[[5-bromo-2-(ethoxymethoxy)-3-methylphenyl]methyl]propan-2-amine
CID 112620351
N-[[5-bromo-2-(cyclopropylmethoxy)-3-methylphenyl]methyl]propan-2-amine
CID 112620322
N-[[5-bromo-2-[2-(dimethylamino)ethoxy]-3-methylphenyl]methyl]propan-2-amine
CID 112620327
1-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]-3-ethoxypropan-2-ol
CID 115961442
4-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]butanenitrile
CID 112620359
N-[[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]methyl]propan-2-amine
CID 106450662
2-(5-bromo-2-hydroxy-3-methylphenyl)acetaldehyde
CID 83893529

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenol?
The IUPAC name of 4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenol (CID 112554002) is 4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenol.
What is the SMILES notation for 4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenol?
The canonical SMILES for 4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenol is Cc1cc(Br)cc(CNC(C)C)c1O.
What is the InChIKey of 4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenol?
The InChIKey is SSRVHUDLHZKDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO/c1-7(2)13-6-9-5-10(12)4-8(3)11(9)14/h4-5,7,13-14H,6H2,1-3H3.
What are the key properties of 4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenol?
4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenol has a molecular weight of 258.16 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenol is sourced from PubChem (CID 112554002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).