3-chloro-2-[[2-(4-nitrophenyl)ethylamino]methyl]phenol

C15H15ClN2O3 — CID 78960858

IUPAC3-chloro-2-[[2-(4-nitrophenyl)ethylamino]methyl]phenol
SMILESO=[N+]([O-])c1ccc(CCNCc2c(O)cccc2Cl)cc1
InChIInChI=1S/C15H15ClN2O3/c16-14-2-1-3-15(19)13(14)10-17-9-8-11-4-6-12(7-5-11)18(20)21/h1-7,17,19H,8-10H2
InChIKeySQTMACWEWAVSED-UHFFFAOYSA-N
MW306.75 g/mol
LogP3.29
Rot. Bonds6

About 3-chloro-2-[[2-(4-nitrophenyl)ethylamino]methyl]phenol

3-chloro-2-[[2-(4-nitrophenyl)ethylamino]methyl]phenol (PubChem CID 78960858) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 3-chloro-2-[[2-(4-nitrophenyl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[[2-(4-nitrophenyl)ethylamino]methyl]phenol
PubChem CID78960858
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name3-chloro-2-[[2-(4-nitrophenyl)ethylamino]methyl]phenol
SMILESO=[N+]([O-])c1ccc(CCNCc2c(O)cccc2Cl)cc1
InChIInChI=1S/C15H15ClN2O3/c16-14-2-1-3-15(19)13(14)10-17-9-8-11-4-6-12(7-5-11)18(20)21/h1-7,17,19H,8-10H2
InChIKeySQTMACWEWAVSED-UHFFFAOYSA-N
XLogP3.29
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[2-(4-nitrophenyl)ethylamino]methyl]phenol?
The IUPAC name of 3-chloro-2-[[2-(4-nitrophenyl)ethylamino]methyl]phenol (CID 78960858) is 3-chloro-2-[[2-(4-nitrophenyl)ethylamino]methyl]phenol.
What is the SMILES notation for 3-chloro-2-[[2-(4-nitrophenyl)ethylamino]methyl]phenol?
The canonical SMILES for 3-chloro-2-[[2-(4-nitrophenyl)ethylamino]methyl]phenol is O=[N+]([O-])c1ccc(CCNCc2c(O)cccc2Cl)cc1.
What is the InChIKey of 3-chloro-2-[[2-(4-nitrophenyl)ethylamino]methyl]phenol?
The InChIKey is SQTMACWEWAVSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c16-14-2-1-3-15(19)13(14)10-17-9-8-11-4-6-12(7-5-11)18(20)21/h1-7,17,19H,8-10H2.
What are the key properties of 3-chloro-2-[[2-(4-nitrophenyl)ethylamino]methyl]phenol?
3-chloro-2-[[2-(4-nitrophenyl)ethylamino]methyl]phenol has a molecular weight of 306.75 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[2-(4-nitrophenyl)ethylamino]methyl]phenol is sourced from PubChem (CID 78960858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).