2-ethyl-2-[[(4-nitrophenyl)methylamino]methyl]butan-1-ol

C14H22N2O3 — CID 81418493

IUPAC2-ethyl-2-[[(4-nitrophenyl)methylamino]methyl]butan-1-ol
SMILESCCC(CC)(CO)CNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H22N2O3/c1-3-14(4-2,11-17)10-15-9-12-5-7-13(8-6-12)16(18)19/h5-8,15,17H,3-4,9-11H2,1-2H3
InChIKeyXJYPWNWVOSNAKC-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.48
Rot. Bonds8

About 2-ethyl-2-[[(4-nitrophenyl)methylamino]methyl]butan-1-ol

2-ethyl-2-[[(4-nitrophenyl)methylamino]methyl]butan-1-ol (PubChem CID 81418493) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-ethyl-2-[[(4-nitrophenyl)methylamino]methyl]butan-1-ol.

Molecular Properties

Compound Name2-ethyl-2-[[(4-nitrophenyl)methylamino]methyl]butan-1-ol
PubChem CID81418493
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name2-ethyl-2-[[(4-nitrophenyl)methylamino]methyl]butan-1-ol
SMILESCCC(CC)(CO)CNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H22N2O3/c1-3-14(4-2,11-17)10-15-9-12-5-7-13(8-6-12)16(18)19/h5-8,15,17H,3-4,9-11H2,1-2H3
InChIKeyXJYPWNWVOSNAKC-UHFFFAOYSA-N
XLogP2.48
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[(3-bromo-5-nitrophenyl)methylamino]methyl]-2-ethylbutan-1-ol
CID 106256357
2-ethyl-2-[(4-nitroanilino)methyl]butan-1-ol
CID 81413516
2-[[(4-bromo-3-nitrophenyl)methylamino]methyl]-2-ethylbutan-1-ol
CID 103845622
2-ethyl-2-[[(4-methylphenyl)methylamino]methyl]butan-1-ol
CID 81411904
2,2-dimethyl-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 61167196
2-ethyl-2-[[(4-methylsulfonylphenyl)methylamino]methyl]butan-1-ol
CID 81419238
2-ethyl-2-[(4-nitrophenyl)methylamino]butan-1-ol
CID 62517132
2-ethyl-2-[[[4-(methoxymethyl)phenyl]methylamino]methyl]butan-1-ol
CID 103845594
2,2,3-trimethyl-N-[(4-nitrophenyl)methyl]butan-1-amine
CID 102609871
1-(dimethylamino)-2-methyl-3-[(4-nitrophenyl)methylamino]propan-2-ol
CID 103838866
3-methyl-4-[(4-nitrophenyl)methylamino]butan-1-ol
CID 66092473
2-ethyl-2-[(2-methyl-4-nitroanilino)methyl]butan-1-ol
CID 81412445

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(4-nitrophenyl)methylamino]methyl]butan-1-ol?
The IUPAC name of 2-ethyl-2-[[(4-nitrophenyl)methylamino]methyl]butan-1-ol (CID 81418493) is 2-ethyl-2-[[(4-nitrophenyl)methylamino]methyl]butan-1-ol.
What is the SMILES notation for 2-ethyl-2-[[(4-nitrophenyl)methylamino]methyl]butan-1-ol?
The canonical SMILES for 2-ethyl-2-[[(4-nitrophenyl)methylamino]methyl]butan-1-ol is CCC(CC)(CO)CNCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-ethyl-2-[[(4-nitrophenyl)methylamino]methyl]butan-1-ol?
The InChIKey is XJYPWNWVOSNAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-3-14(4-2,11-17)10-15-9-12-5-7-13(8-6-12)16(18)19/h5-8,15,17H,3-4,9-11H2,1-2H3.
What are the key properties of 2-ethyl-2-[[(4-nitrophenyl)methylamino]methyl]butan-1-ol?
2-ethyl-2-[[(4-nitrophenyl)methylamino]methyl]butan-1-ol has a molecular weight of 266.34 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(4-nitrophenyl)methylamino]methyl]butan-1-ol is sourced from PubChem (CID 81418493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).