2-(aminomethyl)phenol;3-(3,4-dichlorophenoxy)benzaldehyde

C20H17Cl2NO3 — CID 23291705

IUPAC2-(aminomethyl)phenol;3-(3,4-dichlorophenoxy)benzaldehyde
SMILESNCc1ccccc1O.O=Cc1cccc(Oc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C13H8Cl2O2.C7H9NO/c14-12-5-4-11(7-13(12)15)17-10-3-1-2-9(6-10)8-16;8-5-6-3-1-2-4-7(6)9/h1-8H;1-4,9H,5,8H2
InChIKeyGEUUQHQNJHPMSN-UHFFFAOYSA-N
MW390.27 g/mol
LogP5.45
Rot. Bonds4

About 2-(aminomethyl)phenol;3-(3,4-dichlorophenoxy)benzaldehyde

2-(aminomethyl)phenol;3-(3,4-dichlorophenoxy)benzaldehyde (PubChem CID 23291705) has the molecular formula C20H17Cl2NO3 and a molecular weight of 390.27 g/mol. Its IUPAC name is 2-(aminomethyl)phenol;3-(3,4-dichlorophenoxy)benzaldehyde.

Molecular Properties

Compound Name2-(aminomethyl)phenol;3-(3,4-dichlorophenoxy)benzaldehyde
PubChem CID23291705
Molecular FormulaC20H17Cl2NO3
Molecular Weight390.27 g/mol
Exact Mass389.06
IUPAC Name2-(aminomethyl)phenol;3-(3,4-dichlorophenoxy)benzaldehyde
SMILESNCc1ccccc1O.O=Cc1cccc(Oc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C13H8Cl2O2.C7H9NO/c14-12-5-4-11(7-13(12)15)17-10-3-1-2-9(6-10)8-16;8-5-6-3-1-2-4-7(6)9/h1-8H;1-4,9H,5,8H2
InChIKeyGEUUQHQNJHPMSN-UHFFFAOYSA-N
XLogP5.45
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.27
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dichlorophenoxy)phenyl]methanamine;hydrochloride
CID 19926666
3-(2,4,5-trichlorophenoxy)benzaldehyde
CID 63942666
1,2-dichloro-4-phenoxybenzene;propanal
CID 174651599
3-[(6-chloro-3-pyridinyl)oxy]benzaldehyde
CID 170946631
(E)-2-cyano-3-[3-(3,4-dichlorophenoxy)phenyl]prop-2-enamide
CID 155552183
[[3-(3,4-dichlorophenoxy)phenyl]methylideneamino]urea
CID 168533783
2-amino-1-[[3-(3,4-dichlorophenoxy)phenyl]methylidene]guanidine
CID 57145702
3-phenoxybenzaldehyde;(3-phenoxyphenyl)methanol
CID 138731649
3-(6-chloropyridazin-3-yl)oxybenzaldehyde
CID 50878106
3-(4-bromophenoxy)benzaldehyde
CID 12874363
2-chloro-4-(3,4-dichlorophenoxy)benzaldehyde
CID 114064183
N-(3,4-dichlorophenyl)-2-(3-formylphenoxy)acetamide
CID 2989004

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)phenol;3-(3,4-dichlorophenoxy)benzaldehyde?
The IUPAC name of 2-(aminomethyl)phenol;3-(3,4-dichlorophenoxy)benzaldehyde (CID 23291705) is 2-(aminomethyl)phenol;3-(3,4-dichlorophenoxy)benzaldehyde.
What is the SMILES notation for 2-(aminomethyl)phenol;3-(3,4-dichlorophenoxy)benzaldehyde?
The canonical SMILES for 2-(aminomethyl)phenol;3-(3,4-dichlorophenoxy)benzaldehyde is NCc1ccccc1O.O=Cc1cccc(Oc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 2-(aminomethyl)phenol;3-(3,4-dichlorophenoxy)benzaldehyde?
The InChIKey is GEUUQHQNJHPMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2O2.C7H9NO/c14-12-5-4-11(7-13(12)15)17-10-3-1-2-9(6-10)8-16;8-5-6-3-1-2-4-7(6)9/h1-8H;1-4,9H,5,8H2.
What are the key properties of 2-(aminomethyl)phenol;3-(3,4-dichlorophenoxy)benzaldehyde?
2-(aminomethyl)phenol;3-(3,4-dichlorophenoxy)benzaldehyde has a molecular weight of 390.27 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)phenol;3-(3,4-dichlorophenoxy)benzaldehyde is sourced from PubChem (CID 23291705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).