4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzonitrile

C16H15N3O3 — CID 133455288

IUPAC4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzonitrile
SMILESN#Cc1ccc(NCCc2ccc(CO)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O3/c17-10-14-5-6-15(16(9-14)19(21)22)18-8-7-12-1-3-13(11-20)4-2-12/h1-6,9,18,20H,7-8,11H2
InChIKeyCGZNTWAQONLFQF-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.61
Rot. Bonds6

About 4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzonitrile

4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzonitrile (PubChem CID 133455288) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzonitrile
PubChem CID133455288
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzonitrile
SMILESN#Cc1ccc(NCCc2ccc(CO)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O3/c17-10-14-5-6-15(16(9-14)19(21)22)18-8-7-12-1-3-13(11-20)4-2-12/h1-6,9,18,20H,7-8,11H2
InChIKeyCGZNTWAQONLFQF-UHFFFAOYSA-N
XLogP2.61
TPSA99.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
3-[2-(4-aminophenyl)ethylamino]-4-nitrobenzonitrile
CID 104713885
4-nitro-3-(2-phenylethylamino)benzonitrile
CID 22125499
4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzenesulfonamide
CID 133434934
4-[2-(2-hydroxyethoxy)ethylamino]-3-nitrobenzonitrile
CID 19828933
3-nitro-4-(2-thiophen-2-ylethylamino)benzonitrile
CID 39772802
3-nitro-4-(pent-3-ynylamino)benzonitrile
CID 115978097
4-(3-methoxypropylamino)-3-nitrobenzonitrile
CID 39771872
4-[2-(diethylamino)ethylamino]-3-nitrobenzonitrile
CID 39771853
3-nitro-4-(prop-2-ynylamino)benzonitrile
CID 60651583
4-(4-cyano-2-nitroanilino)-2-methylbutanoic acid
CID 80539410
[4-[2-(2-chloro-4-nitroanilino)ethyl]phenyl]methanol
CID 133455289

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzonitrile?
The IUPAC name of 4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzonitrile (CID 133455288) is 4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzonitrile is N#Cc1ccc(NCCc2ccc(CO)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzonitrile?
The InChIKey is CGZNTWAQONLFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c17-10-14-5-6-15(16(9-14)19(21)22)18-8-7-12-1-3-13(11-20)4-2-12/h1-6,9,18,20H,7-8,11H2.
What are the key properties of 4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzonitrile?
4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzonitrile has a molecular weight of 297.31 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzonitrile is sourced from PubChem (CID 133455288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).