[4-(3,3-dimethylbutoxymethyl)-2-nitrophenyl]hydrazine

C13H21N3O3 — CID 66225464

IUPAC[4-(3,3-dimethylbutoxymethyl)-2-nitrophenyl]hydrazine
SMILESCC(C)(C)CCOCc1ccc(NN)c([N+](=O)[O-])c1
InChIInChI=1S/C13H21N3O3/c1-13(2,3)6-7-19-9-10-4-5-11(15-14)12(8-10)16(17)18/h4-5,8,15H,6-7,9,14H2,1-3H3
InChIKeyAVBVPZHEKZTWCI-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.83
Rot. Bonds6

About [4-(3,3-dimethylbutoxymethyl)-2-nitrophenyl]hydrazine

[4-(3,3-dimethylbutoxymethyl)-2-nitrophenyl]hydrazine (PubChem CID 66225464) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is [4-(3,3-dimethylbutoxymethyl)-2-nitrophenyl]hydrazine.

Molecular Properties

Compound Name[4-(3,3-dimethylbutoxymethyl)-2-nitrophenyl]hydrazine
PubChem CID66225464
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name[4-(3,3-dimethylbutoxymethyl)-2-nitrophenyl]hydrazine
SMILESCC(C)(C)CCOCc1ccc(NN)c([N+](=O)[O-])c1
InChIInChI=1S/C13H21N3O3/c1-13(2,3)6-7-19-9-10-4-5-11(15-14)12(8-10)16(17)18/h4-5,8,15H,6-7,9,14H2,1-3H3
InChIKeyAVBVPZHEKZTWCI-UHFFFAOYSA-N
XLogP2.83
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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

[4-(hexoxymethyl)-2-nitrophenyl]hydrazine
CID 62245077
[2-nitro-4-(2-propan-2-yloxyethoxymethyl)phenyl]hydrazine
CID 62245442
[2-nitro-4-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]hydrazine
CID 79589871
[4-[(3-bromophenyl)methoxymethyl]-2-nitrophenyl]hydrazine
CID 82805450
N-ethyl-4-(2-methoxyethoxymethyl)-2-nitroaniline
CID 62194607
4-(2-ethoxyethoxymethyl)-2-nitro-N-propylaniline
CID 62195676
[4-[(2-bromo-4-methylphenoxy)methyl]-2-nitrophenyl]hydrazine
CID 62244154
[4-[(2,5-difluorophenoxy)methyl]-2-nitrophenyl]hydrazine
CID 63273017
N-[(4-hydrazinyl-3-nitrophenyl)methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine
CID 62244966
2-ethoxy-N-ethyl-N-[(4-hydrazinyl-3-nitrophenyl)methyl]ethanamine
CID 63690351
[2-nitro-4-(oxan-2-ylmethoxymethyl)phenyl]hydrazine
CID 62244881
[4-[(2-chlorophenoxy)methyl]-2-nitrophenyl]hydrazine
CID 62244311

Frequently Asked Questions

What is the IUPAC name of [4-(3,3-dimethylbutoxymethyl)-2-nitrophenyl]hydrazine?
The IUPAC name of [4-(3,3-dimethylbutoxymethyl)-2-nitrophenyl]hydrazine (CID 66225464) is [4-(3,3-dimethylbutoxymethyl)-2-nitrophenyl]hydrazine.
What is the SMILES notation for [4-(3,3-dimethylbutoxymethyl)-2-nitrophenyl]hydrazine?
The canonical SMILES for [4-(3,3-dimethylbutoxymethyl)-2-nitrophenyl]hydrazine is CC(C)(C)CCOCc1ccc(NN)c([N+](=O)[O-])c1.
What is the InChIKey of [4-(3,3-dimethylbutoxymethyl)-2-nitrophenyl]hydrazine?
The InChIKey is AVBVPZHEKZTWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-13(2,3)6-7-19-9-10-4-5-11(15-14)12(8-10)16(17)18/h4-5,8,15H,6-7,9,14H2,1-3H3.
What are the key properties of [4-(3,3-dimethylbutoxymethyl)-2-nitrophenyl]hydrazine?
[4-(3,3-dimethylbutoxymethyl)-2-nitrophenyl]hydrazine has a molecular weight of 267.33 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,3-dimethylbutoxymethyl)-2-nitrophenyl]hydrazine is sourced from PubChem (CID 66225464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).