4-bromo-2-[(3-cyclopropylpropylamino)methyl]phenol

C13H18BrNO — CID 115639531

IUPAC4-bromo-2-[(3-cyclopropylpropylamino)methyl]phenol
SMILESOc1ccc(Br)cc1CNCCCC1CC1
InChIInChI=1S/C13H18BrNO/c14-12-5-6-13(16)11(8-12)9-15-7-1-2-10-3-4-10/h5-6,8,10,15-16H,1-4,7,9H2
InChIKeyXJGARWKRRCRARA-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.43
Rot. Bonds6

About 4-bromo-2-[(3-cyclopropylpropylamino)methyl]phenol

4-bromo-2-[(3-cyclopropylpropylamino)methyl]phenol (PubChem CID 115639531) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 4-bromo-2-[(3-cyclopropylpropylamino)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(3-cyclopropylpropylamino)methyl]phenol
PubChem CID115639531
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name4-bromo-2-[(3-cyclopropylpropylamino)methyl]phenol
SMILESOc1ccc(Br)cc1CNCCCC1CC1
InChIInChI=1S/C13H18BrNO/c14-12-5-6-13(16)11(8-12)9-15-7-1-2-10-3-4-10/h5-6,8,10,15-16H,1-4,7,9H2
InChIKeyXJGARWKRRCRARA-UHFFFAOYSA-N
XLogP3.43
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(5-bromo-2-hydroxyphenyl)methylamino]butanoate
CID 107737813
2-[(3-cyclopropylpropylamino)methyl]-5-methoxyphenol
CID 115639474
2-[[[3,5-bis[(5-bromo-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]-4-bromophenol
CID 177414869
4-bromo-2-[(2-pyridin-4-ylethylamino)methyl]phenol
CID 103773788
2-[(2-cyclopentylethylamino)methyl]-4-methylphenol
CID 63324647
4-bromo-2-[(2-propan-2-yloxyethylamino)methyl]phenol
CID 104588373
4-bromo-2-[(prop-2-enylamino)methyl]phenol
CID 50999586
3-[(3-cyclopropylpropylamino)methyl]phenol
CID 115639607
2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]-4-fluorophenol
CID 103948044
2-[[3-(cyclopropylmethoxy)propylamino]methyl]-4-fluorophenol
CID 103948001
3-bromo-4-[(3-cyclopentylpropylamino)methyl]benzoic acid
CID 106004214
4-bromo-2-[(cyclopent-3-en-1-ylamino)methyl]phenol
CID 115696439

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3-cyclopropylpropylamino)methyl]phenol?
The IUPAC name of 4-bromo-2-[(3-cyclopropylpropylamino)methyl]phenol (CID 115639531) is 4-bromo-2-[(3-cyclopropylpropylamino)methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(3-cyclopropylpropylamino)methyl]phenol?
The canonical SMILES for 4-bromo-2-[(3-cyclopropylpropylamino)methyl]phenol is Oc1ccc(Br)cc1CNCCCC1CC1.
What is the InChIKey of 4-bromo-2-[(3-cyclopropylpropylamino)methyl]phenol?
The InChIKey is XJGARWKRRCRARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c14-12-5-6-13(16)11(8-12)9-15-7-1-2-10-3-4-10/h5-6,8,10,15-16H,1-4,7,9H2.
What are the key properties of 4-bromo-2-[(3-cyclopropylpropylamino)methyl]phenol?
4-bromo-2-[(3-cyclopropylpropylamino)methyl]phenol has a molecular weight of 284.20 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3-cyclopropylpropylamino)methyl]phenol is sourced from PubChem (CID 115639531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).