2-(azepan-1-ylmethyl)-4-nitrophenol

C13H18N2O3 — CID 782877

IUPAC2-(azepan-1-ylmethyl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(CN2CCCCCC2)c1
InChIInChI=1S/C13H18N2O3/c16-13-6-5-12(15(17)18)9-11(13)10-14-7-3-1-2-4-8-14/h5-6,9,16H,1-4,7-8,10H2
InChIKeyQDKHAPDTTXJWJW-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.68
Rot. Bonds3

About 2-(azepan-1-ylmethyl)-4-nitrophenol

2-(azepan-1-ylmethyl)-4-nitrophenol (PubChem CID 782877) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(azepan-1-ylmethyl)-4-nitrophenol.

Molecular Properties

Compound Name2-(azepan-1-ylmethyl)-4-nitrophenol
PubChem CID782877
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-(azepan-1-ylmethyl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(CN2CCCCCC2)c1
InChIInChI=1S/C13H18N2O3/c16-13-6-5-12(15(17)18)9-11(13)10-14-7-3-1-2-4-8-14/h5-6,9,16H,1-4,7-8,10H2
InChIKeyQDKHAPDTTXJWJW-UHFFFAOYSA-N
XLogP2.68
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.68
H-Bond Donors ≤ 51
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

2-Methyl-4-nitrophenol
CID 7442
4-Amino-2-((Diethylamino)Methyl)Phenol
CID 408991
2-Allyl-4-nitrophenol
CID 258439
4-Amino-alpha-diethylamino-o-cresol dihydrochloride
CID 2723878
2-((Ethylamino)methyl)-4-nitrophenol
CID 94665
Hydroxyethylaminomethyl-p-aminophenol
CID 21932464
4-(1-Azepanylmethyl)-2-nitrophenol
CID 743008
2-[(E)-(dimethylhydrazinylidene)methyl]-4-nitrophenol
CID 135520025
2-[(Dimethylamino)methyl]-6-nitrophenol
CID 931564
4-(Dimethylamino)-2-({methyl[2-(4-nitrophenyl)ethyl]amino}methyl)phenol
CID 9880546
4-Dimethylamino-2-{[2-(4-nitro-phenyl)-ethylamino]-methyl}-phenol
CID 11483880
Pyronaridine Impurity 21
CID 145979077

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylmethyl)-4-nitrophenol?
The IUPAC name of 2-(azepan-1-ylmethyl)-4-nitrophenol (CID 782877) is 2-(azepan-1-ylmethyl)-4-nitrophenol.
What is the SMILES notation for 2-(azepan-1-ylmethyl)-4-nitrophenol?
The canonical SMILES for 2-(azepan-1-ylmethyl)-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(CN2CCCCCC2)c1.
What is the InChIKey of 2-(azepan-1-ylmethyl)-4-nitrophenol?
The InChIKey is QDKHAPDTTXJWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c16-13-6-5-12(15(17)18)9-11(13)10-14-7-3-1-2-4-8-14/h5-6,9,16H,1-4,7-8,10H2.
What are the key properties of 2-(azepan-1-ylmethyl)-4-nitrophenol?
2-(azepan-1-ylmethyl)-4-nitrophenol has a molecular weight of 250.30 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylmethyl)-4-nitrophenol is sourced from PubChem (CID 782877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).