2,2,4-trimethyl-1-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]pentan-3-ol

C17H26N2O3 — CID 109380107

IUPAC2,2,4-trimethyl-1-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]pentan-3-ol
SMILESCC(C)C(O)C(C)(C)CNC/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H26N2O3/c1-13(2)16(20)17(3,4)12-18-11-7-9-14-8-5-6-10-15(14)19(21)22/h5-10,13,16,18,20H,11-12H2,1-4H3/b9-7+
InChIKeyLERKKJXILJRWBQ-VQHVLOKHSA-N
MW306.41 g/mol
LogP3.24
Rot. Bonds8

About 2,2,4-trimethyl-1-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]pentan-3-ol

2,2,4-trimethyl-1-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]pentan-3-ol (PubChem CID 109380107) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2,2,4-trimethyl-1-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]pentan-3-ol.

Molecular Properties

Compound Name2,2,4-trimethyl-1-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]pentan-3-ol
PubChem CID109380107
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name2,2,4-trimethyl-1-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]pentan-3-ol
SMILESCC(C)C(O)C(C)(C)CNC/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H26N2O3/c1-13(2)16(20)17(3,4)12-18-11-7-9-14-8-5-6-10-15(14)19(21)22/h5-10,13,16,18,20H,11-12H2,1-4H3/b9-7+
InChIKeyLERKKJXILJRWBQ-VQHVLOKHSA-N
XLogP3.24
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-[(E)-but-1-enyl]-2-nitrobenzene
CID 15667952
2-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]hexanoic acid
CID 122039439
2-amino-N-(3-hydroxy-2,2,4-trimethylpentyl)-6-nitrobenzamide
CID 110016581
1-(3-iodoprop-1-enyl)-2-nitrobenzene
CID 71425895
1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea
CID 109388781
2-[3-(methylamino)prop-1-enyl]-6-nitrophenol
CID 169474040
N,N-dimethyl-4-[1-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]ethyl]benzenesulfonamide
CID 119108192
1-(3,3-dimethylpent-1-enyl)-2-nitrobenzene
CID 69429049
ethanol;2-nitrobenzaldehyde
CID 175129011
(E)-3-(2-nitrophenyl)-N-[(2S)-4-phenylbutan-2-yl]prop-2-enamide
CID 889264
(Z)-3-(2-nitrophenyl)-N-[(2S)-4-phenylbutan-2-yl]prop-2-enamide
CID 2186661
tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate
CID 97303826

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-1-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]pentan-3-ol?
The IUPAC name of 2,2,4-trimethyl-1-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]pentan-3-ol (CID 109380107) is 2,2,4-trimethyl-1-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]pentan-3-ol.
What is the SMILES notation for 2,2,4-trimethyl-1-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]pentan-3-ol?
The canonical SMILES for 2,2,4-trimethyl-1-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]pentan-3-ol is CC(C)C(O)C(C)(C)CNC/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2,2,4-trimethyl-1-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]pentan-3-ol?
The InChIKey is LERKKJXILJRWBQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-13(2)16(20)17(3,4)12-18-11-7-9-14-8-5-6-10-15(14)19(21)22/h5-10,13,16,18,20H,11-12H2,1-4H3/b9-7+.
What are the key properties of 2,2,4-trimethyl-1-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]pentan-3-ol?
2,2,4-trimethyl-1-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]pentan-3-ol has a molecular weight of 306.41 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-1-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]pentan-3-ol is sourced from PubChem (CID 109380107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).