4-[(4,4-dimethylcycloheptyl)amino]-3-nitrophenol

C15H22N2O3 — CID 65083241

IUPAC4-[(4,4-dimethylcycloheptyl)amino]-3-nitrophenol
SMILESCC1(C)CCCC(Nc2ccc(O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H22N2O3/c1-15(2)8-3-4-11(7-9-15)16-13-6-5-12(18)10-14(13)17(19)20/h5-6,10-11,16,18H,3-4,7-9H2,1-2H3
InChIKeyODSDBLGZOACIQM-UHFFFAOYSA-N
MW278.35 g/mol
LogP4.07
Rot. Bonds3

About 4-[(4,4-dimethylcycloheptyl)amino]-3-nitrophenol

4-[(4,4-dimethylcycloheptyl)amino]-3-nitrophenol (PubChem CID 65083241) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-[(4,4-dimethylcycloheptyl)amino]-3-nitrophenol.

Molecular Properties

Compound Name4-[(4,4-dimethylcycloheptyl)amino]-3-nitrophenol
PubChem CID65083241
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name4-[(4,4-dimethylcycloheptyl)amino]-3-nitrophenol
SMILESCC1(C)CCCC(Nc2ccc(O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H22N2O3/c1-15(2)8-3-4-11(7-9-15)16-13-6-5-12(18)10-14(13)17(19)20/h5-6,10-11,16,18H,3-4,7-9H2,1-2H3
InChIKeyODSDBLGZOACIQM-UHFFFAOYSA-N
XLogP4.07
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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

N-(4-fluoro-2-nitrophenyl)-4,4-dimethylcycloheptan-1-amine
CID 65083848
N-(2-bromo-4-nitrophenyl)-4,4-dimethylcycloheptan-1-amine
CID 65083383
N-(4,4-dimethylcyclohexyl)-4-fluoro-5-methyl-2-nitroaniline
CID 103591733
N-(2,4-dinitrophenyl)cycloheptanamine
CID 9283016
N-cyclohexyl-4-fluoro-2-nitroaniline
CID 12793832
N-(4,4-dimethylcyclohexyl)-2,4-dimethyl-5-nitroaniline
CID 104757636
N-cyclobutyl-4-iodo-2-nitroaniline
CID 63713876
3-nitro-4-[(1-prop-2-ynylpiperidin-4-yl)amino]phenol
CID 43792219
5-bromo-N-(3,3-dimethylcyclohexyl)-4-fluoro-2-nitroaniline
CID 116737260
1-N,3-N-bis(2,4-dinitrophenyl)cyclohexane-1,3-diamine
CID 155539944
3-bromo-N-(4,4-dimethylcyclohexyl)-4-nitroaniline
CID 82862275
4-(cycloheptylamino)-N-methyl-3-nitrobenzamide
CID 78969732

Frequently Asked Questions

What is the IUPAC name of 4-[(4,4-dimethylcycloheptyl)amino]-3-nitrophenol?
The IUPAC name of 4-[(4,4-dimethylcycloheptyl)amino]-3-nitrophenol (CID 65083241) is 4-[(4,4-dimethylcycloheptyl)amino]-3-nitrophenol.
What is the SMILES notation for 4-[(4,4-dimethylcycloheptyl)amino]-3-nitrophenol?
The canonical SMILES for 4-[(4,4-dimethylcycloheptyl)amino]-3-nitrophenol is CC1(C)CCCC(Nc2ccc(O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[(4,4-dimethylcycloheptyl)amino]-3-nitrophenol?
The InChIKey is ODSDBLGZOACIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-15(2)8-3-4-11(7-9-15)16-13-6-5-12(18)10-14(13)17(19)20/h5-6,10-11,16,18H,3-4,7-9H2,1-2H3.
What are the key properties of 4-[(4,4-dimethylcycloheptyl)amino]-3-nitrophenol?
4-[(4,4-dimethylcycloheptyl)amino]-3-nitrophenol has a molecular weight of 278.35 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-dimethylcycloheptyl)amino]-3-nitrophenol is sourced from PubChem (CID 65083241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).