2-[(tert-butylamino)methyl]-6-(4-chlorophenyl)-4-nitrophenol

C17H19ClN2O3 — CID 629206

IUPAC2-[(tert-butylamino)methyl]-6-(4-chlorophenyl)-4-nitrophenol
SMILESCC(C)(C)NCc1cc([N+](=O)[O-])cc(-c2ccc(Cl)cc2)c1O
InChIInChI=1S/C17H19ClN2O3/c1-17(2,3)19-10-12-8-14(20(22)23)9-15(16(12)21)11-4-6-13(18)7-5-11/h4-9,19,21H,10H2,1-3H3
InChIKeyKECZXKQQQUINPZ-UHFFFAOYSA-N
MW334.80 g/mol
LogP4.51
Rot. Bonds4

About 2-[(tert-butylamino)methyl]-6-(4-chlorophenyl)-4-nitrophenol

2-[(tert-butylamino)methyl]-6-(4-chlorophenyl)-4-nitrophenol (PubChem CID 629206) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is 2-[(tert-butylamino)methyl]-6-(4-chlorophenyl)-4-nitrophenol.

Molecular Properties

Compound Name2-[(tert-butylamino)methyl]-6-(4-chlorophenyl)-4-nitrophenol
PubChem CID629206
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Name2-[(tert-butylamino)methyl]-6-(4-chlorophenyl)-4-nitrophenol
SMILESCC(C)(C)NCc1cc([N+](=O)[O-])cc(-c2ccc(Cl)cc2)c1O
InChIInChI=1S/C17H19ClN2O3/c1-17(2,3)19-10-12-8-14(20(22)23)9-15(16(12)21)11-4-6-13(18)7-5-11/h4-9,19,21H,10H2,1-3H3
InChIKeyKECZXKQQQUINPZ-UHFFFAOYSA-N
XLogP4.51
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-2-[(tert-butylamino)methyl]-6-(3-chloro-4-fluorophenyl)phenol;hydrochloride
CID 86718734
2-[(tert-butylamino)methyl]-4-[2-(4-chlorophenyl)ethyl]-6-(3,4-dichlorophenyl)phenol;hydrochloride
CID 86718750
2-[2-(4-chlorophenyl)-5-nitrophenyl]acetic acid
CID 11608998
4-tert-butyl-2-[(tert-butylamino)methyl]-6-(6-chloro-3-pyridinyl)phenol;hydrochloride
CID 86718568
3-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 113243430
N-[[2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-nitrophenyl]methyl]-2-methylpropan-2-amine
CID 106436954
4-tert-butyl-2-[(tert-butylamino)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol
CID 71816504
1-(4-chlorophenyl)-2-methyl-4-nitrobenzene
CID 57438279
2-(4-chlorophenyl)-4-nitrobenzoic acid
CID 53225851
N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-2-methylpropan-2-amine
CID 55148367
4-tert-butyl-2-[(tert-butylamino)methyl]-6-(6-methyl-3-pyridinyl)phenol;methane
CID 159591465
N-[(2-butoxy-5-nitrophenyl)methyl]-2-methylpropan-2-amine
CID 63055751

Frequently Asked Questions

What is the IUPAC name of 2-[(tert-butylamino)methyl]-6-(4-chlorophenyl)-4-nitrophenol?
The IUPAC name of 2-[(tert-butylamino)methyl]-6-(4-chlorophenyl)-4-nitrophenol (CID 629206) is 2-[(tert-butylamino)methyl]-6-(4-chlorophenyl)-4-nitrophenol.
What is the SMILES notation for 2-[(tert-butylamino)methyl]-6-(4-chlorophenyl)-4-nitrophenol?
The canonical SMILES for 2-[(tert-butylamino)methyl]-6-(4-chlorophenyl)-4-nitrophenol is CC(C)(C)NCc1cc([N+](=O)[O-])cc(-c2ccc(Cl)cc2)c1O.
What is the InChIKey of 2-[(tert-butylamino)methyl]-6-(4-chlorophenyl)-4-nitrophenol?
The InChIKey is KECZXKQQQUINPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c1-17(2,3)19-10-12-8-14(20(22)23)9-15(16(12)21)11-4-6-13(18)7-5-11/h4-9,19,21H,10H2,1-3H3.
What are the key properties of 2-[(tert-butylamino)methyl]-6-(4-chlorophenyl)-4-nitrophenol?
2-[(tert-butylamino)methyl]-6-(4-chlorophenyl)-4-nitrophenol has a molecular weight of 334.80 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(tert-butylamino)methyl]-6-(4-chlorophenyl)-4-nitrophenol is sourced from PubChem (CID 629206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).