4-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]butan-2-ol

C14H23N3O3 — CID 107351567

IUPAC4-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]butan-2-ol
SMILESCCNc1c(CN(C)CCC(C)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H23N3O3/c1-4-15-14-12(6-5-7-13(14)17(19)20)10-16(3)9-8-11(2)18/h5-7,11,15,18H,4,8-10H2,1-3H3
InChIKeyCDSQZAWOCRQIML-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.23
Rot. Bonds8

About 4-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]butan-2-ol

4-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]butan-2-ol (PubChem CID 107351567) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]butan-2-ol.

Molecular Properties

Compound Name4-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]butan-2-ol
PubChem CID107351567
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name4-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]butan-2-ol
SMILESCCNc1c(CN(C)CCC(C)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H23N3O3/c1-4-15-14-12(6-5-7-13(14)17(19)20)10-16(3)9-8-11(2)18/h5-7,11,15,18H,4,8-10H2,1-3H3
InChIKeyCDSQZAWOCRQIML-UHFFFAOYSA-N
XLogP2.23
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.23
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

2-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]acetamide
CID 107350837
2-[[2,2-dimethylpropyl(methyl)amino]methyl]-N-ethyl-6-nitroaniline
CID 107351125
N-ethyl-2-[[2-methoxyethyl(methyl)amino]methyl]-6-nitroaniline
CID 107351162
N-ethyl-2-[[methyl(3-methylbutan-2-yl)amino]methyl]-6-nitroaniline
CID 107350896
N-ethyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-6-nitroaniline
CID 107350917
3-[[2-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol
CID 107351214
N-ethyl-2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]-6-nitroaniline
CID 107351594
N-ethyl-2-[(N-methylanilino)methyl]-6-nitroaniline
CID 107350686
N-ethyl-2-[[furan-3-ylmethyl(methyl)amino]methyl]-6-nitroaniline
CID 107351108
N,N,N'-trimethyl-N'-[[3-nitro-2-(propylamino)phenyl]methyl]ethane-1,2-diamine
CID 107351328
4-[(2-fluoro-6-nitrophenyl)methyl-methylamino]butan-2-ol
CID 111488546
2-[cyanomethyl-[[2-(ethylamino)-3-nitrophenyl]methyl]amino]acetonitrile
CID 107350737

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]butan-2-ol?
The IUPAC name of 4-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]butan-2-ol (CID 107351567) is 4-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]butan-2-ol.
What is the SMILES notation for 4-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]butan-2-ol?
The canonical SMILES for 4-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]butan-2-ol is CCNc1c(CN(C)CCC(C)O)cccc1[N+](=O)[O-].
What is the InChIKey of 4-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]butan-2-ol?
The InChIKey is CDSQZAWOCRQIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-4-15-14-12(6-5-7-13(14)17(19)20)10-16(3)9-8-11(2)18/h5-7,11,15,18H,4,8-10H2,1-3H3.
What are the key properties of 4-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]butan-2-ol?
4-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]butan-2-ol has a molecular weight of 281.36 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]butan-2-ol is sourced from PubChem (CID 107351567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).