2,4-dibromo-6-[(1-propylpiperidin-1-ium-4-yl)iminomethyl]phenol

C15H21Br2N2O+ — CID 135847639

IUPAC2,4-dibromo-6-[(1-propylpiperidin-1-ium-4-yl)iminomethyl]phenol
SMILESCCC[NH+]1CCC(/N=C/c2cc(Br)cc(Br)c2O)CC1
InChIInChI=1S/C15H20Br2N2O/c1-2-5-19-6-3-13(4-7-19)18-10-11-8-12(16)9-14(17)15(11)20/h8-10,13,20H,2-7H2,1H3/p+1/b18-10+
InChIKeyPEVOUQKSHJXXTC-VCHYOVAHSA-O
MW405.15 g/mol
LogP2.79
Rot. Bonds4

About 2,4-dibromo-6-[(1-propylpiperidin-1-ium-4-yl)iminomethyl]phenol

2,4-dibromo-6-[(1-propylpiperidin-1-ium-4-yl)iminomethyl]phenol (PubChem CID 135847639) has the molecular formula C15H21Br2N2O+ and a molecular weight of 405.15 g/mol. Its IUPAC name is 2,4-dibromo-6-[(1-propylpiperidin-1-ium-4-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2,4-dibromo-6-[(1-propylpiperidin-1-ium-4-yl)iminomethyl]phenol
PubChem CID135847639
Molecular FormulaC15H21Br2N2O+
Molecular Weight405.15 g/mol
Exact Mass403.00
IUPAC Name2,4-dibromo-6-[(1-propylpiperidin-1-ium-4-yl)iminomethyl]phenol
SMILESCCC[NH+]1CCC(/N=C/c2cc(Br)cc(Br)c2O)CC1
InChIInChI=1S/C15H20Br2N2O/c1-2-5-19-6-3-13(4-7-19)18-10-11-8-12(16)9-14(17)15(11)20/h8-10,13,20H,2-7H2,1H3/p+1/b18-10+
InChIKeyPEVOUQKSHJXXTC-VCHYOVAHSA-O
XLogP2.79
TPSA37.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.15
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,4-dibromo-6-[(1-ethylpiperidin-4-yl)iminomethyl]phenol
CID 135598114
2,4-dibromo-6-(2-morpholin-4-ium-4-ylethyliminomethyl)phenol
CID 135595356
2,4-dibromo-6-(ethyliminomethyl)phenol
CID 139079595
zinc bis(2,4-dibromo-6-(cyclopropyliminomethyl)phenolate)
CID 139072224
2-[(1-ethylpiperidin-1-ium-4-yl)iminomethyl]-4-methoxyphenol
CID 135598108
2,4-dibromo-6-[(E)-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidenehydrazinylidene]methyl]phenol
CID 135459439
2-[[(3R)-1-benzylpyrrolidin-1-ium-3-yl]iminomethyl]-4-bromophenol
CID 135598301
1-propylpiperidin-1-ium-4-carboxylate
CID 26667114
2,4-dibromo-6-[[3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenol
CID 139083032
2,4-dibromo-6-[(5-ethyl-2-hydroxyphenyl)iminomethyl]phenol
CID 1355768
2,4-dibromo-6-[(2-methyl-2-morpholin-4-ium-4-ylpropyl)iminomethyl]phenol
CID 135730375
4-bromo-2-[(4-hydroxycyclohexyl)iminomethyl]phenol
CID 135595528

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[(1-propylpiperidin-1-ium-4-yl)iminomethyl]phenol?
The IUPAC name of 2,4-dibromo-6-[(1-propylpiperidin-1-ium-4-yl)iminomethyl]phenol (CID 135847639) is 2,4-dibromo-6-[(1-propylpiperidin-1-ium-4-yl)iminomethyl]phenol.
What is the SMILES notation for 2,4-dibromo-6-[(1-propylpiperidin-1-ium-4-yl)iminomethyl]phenol?
The canonical SMILES for 2,4-dibromo-6-[(1-propylpiperidin-1-ium-4-yl)iminomethyl]phenol is CCC[NH+]1CCC(/N=C/c2cc(Br)cc(Br)c2O)CC1.
What is the InChIKey of 2,4-dibromo-6-[(1-propylpiperidin-1-ium-4-yl)iminomethyl]phenol?
The InChIKey is PEVOUQKSHJXXTC-VCHYOVAHSA-O. The full InChI is InChI=1S/C15H20Br2N2O/c1-2-5-19-6-3-13(4-7-19)18-10-11-8-12(16)9-14(17)15(11)20/h8-10,13,20H,2-7H2,1H3/p+1/b18-10+.
What are the key properties of 2,4-dibromo-6-[(1-propylpiperidin-1-ium-4-yl)iminomethyl]phenol?
2,4-dibromo-6-[(1-propylpiperidin-1-ium-4-yl)iminomethyl]phenol has a molecular weight of 405.15 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[(1-propylpiperidin-1-ium-4-yl)iminomethyl]phenol is sourced from PubChem (CID 135847639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).