4-(heptan-2-ylamino)-3-nitrophenol

C13H20N2O3 — CID 43750764

IUPAC4-(heptan-2-ylamino)-3-nitrophenol
SMILESCCCCCC(C)Nc1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-3-4-5-6-10(2)14-12-8-7-11(16)9-13(12)15(17)18/h7-10,14,16H,3-6H2,1-2H3
InChIKeyDNEVPCLVYYKEEC-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.68
Rot. Bonds7

About 4-(heptan-2-ylamino)-3-nitrophenol

4-(heptan-2-ylamino)-3-nitrophenol (PubChem CID 43750764) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-(heptan-2-ylamino)-3-nitrophenol.

Molecular Properties

Compound Name4-(heptan-2-ylamino)-3-nitrophenol
PubChem CID43750764
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name4-(heptan-2-ylamino)-3-nitrophenol
SMILESCCCCCC(C)Nc1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-3-4-5-6-10(2)14-12-8-7-11(16)9-13(12)15(17)18/h7-10,14,16H,3-6H2,1-2H3
InChIKeyDNEVPCLVYYKEEC-UHFFFAOYSA-N
XLogP3.68
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

4-methyl-2-nitro-N-nonan-2-ylaniline
CID 43718690
4-chloro-2-nitro-N-octan-2-ylaniline
CID 43686347
2-nitro-N-nonan-2-ylaniline
CID 43718170
3-nitro-4-octan-2-yloxyphenol
CID 18521100
N-(4-hydroxy-2-nitrophenyl)decane-1-sulfonamide
CID 15982143
4-[1-(3-fluorophenyl)propan-2-ylamino]-3-nitrophenol
CID 114829151
3-nitro-4-(1-phenylpropylamino)phenol
CID 43750945
3-(hexan-2-ylamino)-4-nitrobenzamide
CID 82995731
N-ethyl-3-nitro-4-(pentan-2-ylamino)benzamide
CID 82990993
N,N-dimethyl-3-nitro-4-(pentan-2-ylamino)benzamide
CID 82990248
N-hexan-2-yl-2-methyl-4-nitroaniline
CID 43785860
2-chloro-5-nitro-N-octan-2-ylaniline
CID 43718899

Frequently Asked Questions

What is the IUPAC name of 4-(heptan-2-ylamino)-3-nitrophenol?
The IUPAC name of 4-(heptan-2-ylamino)-3-nitrophenol (CID 43750764) is 4-(heptan-2-ylamino)-3-nitrophenol.
What is the SMILES notation for 4-(heptan-2-ylamino)-3-nitrophenol?
The canonical SMILES for 4-(heptan-2-ylamino)-3-nitrophenol is CCCCCC(C)Nc1ccc(O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(heptan-2-ylamino)-3-nitrophenol?
The InChIKey is DNEVPCLVYYKEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-3-4-5-6-10(2)14-12-8-7-11(16)9-13(12)15(17)18/h7-10,14,16H,3-6H2,1-2H3.
What are the key properties of 4-(heptan-2-ylamino)-3-nitrophenol?
4-(heptan-2-ylamino)-3-nitrophenol has a molecular weight of 252.31 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(heptan-2-ylamino)-3-nitrophenol is sourced from PubChem (CID 43750764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).