3-[[(2-methyl-3-nitrophenyl)methylamino]methyl]phenol

C15H16N2O3 — CID 103114699

IUPAC3-[[(2-methyl-3-nitrophenyl)methylamino]methyl]phenol
SMILESCc1c(CNCc2cccc(O)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O3/c1-11-13(5-3-7-15(11)17(19)20)10-16-9-12-4-2-6-14(18)8-12/h2-8,16,18H,9-10H2,1H3
InChIKeyYZZUIAVCNPBPNX-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.90
Rot. Bonds5

About 3-[[(2-methyl-3-nitrophenyl)methylamino]methyl]phenol

3-[[(2-methyl-3-nitrophenyl)methylamino]methyl]phenol (PubChem CID 103114699) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-[[(2-methyl-3-nitrophenyl)methylamino]methyl]phenol.

Molecular Properties

Compound Name3-[[(2-methyl-3-nitrophenyl)methylamino]methyl]phenol
PubChem CID103114699
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name3-[[(2-methyl-3-nitrophenyl)methylamino]methyl]phenol
SMILESCc1c(CNCc2cccc(O)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O3/c1-11-13(5-3-7-15(11)17(19)20)10-16-9-12-4-2-6-14(18)8-12/h2-8,16,18H,9-10H2,1H3
InChIKeyYZZUIAVCNPBPNX-UHFFFAOYSA-N
XLogP2.90
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluorophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine
CID 43509052
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
1-(4-bromo-3-methylphenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine
CID 103114587
1-(4-bromo-3-fluorophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine
CID 103114744
N-[(2,6-dichlorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114558
N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114695
N-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 43509035
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
1-(2-methyl-3-nitrophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
CID 103528033
1-(2-methyl-3-nitrophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine
CID 61015565
N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103113652
2-[(2-methyl-3-nitrophenyl)methylamino]ethylurea
CID 83113507

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-methyl-3-nitrophenyl)methylamino]methyl]phenol?
The IUPAC name of 3-[[(2-methyl-3-nitrophenyl)methylamino]methyl]phenol (CID 103114699) is 3-[[(2-methyl-3-nitrophenyl)methylamino]methyl]phenol.
What is the SMILES notation for 3-[[(2-methyl-3-nitrophenyl)methylamino]methyl]phenol?
The canonical SMILES for 3-[[(2-methyl-3-nitrophenyl)methylamino]methyl]phenol is Cc1c(CNCc2cccc(O)c2)cccc1[N+](=O)[O-].
What is the InChIKey of 3-[[(2-methyl-3-nitrophenyl)methylamino]methyl]phenol?
The InChIKey is YZZUIAVCNPBPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-11-13(5-3-7-15(11)17(19)20)10-16-9-12-4-2-6-14(18)8-12/h2-8,16,18H,9-10H2,1H3.
What are the key properties of 3-[[(2-methyl-3-nitrophenyl)methylamino]methyl]phenol?
3-[[(2-methyl-3-nitrophenyl)methylamino]methyl]phenol has a molecular weight of 272.30 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-methyl-3-nitrophenyl)methylamino]methyl]phenol is sourced from PubChem (CID 103114699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).