4-(butylamino)-3-nitro-N'-propan-2-ylbenzenecarboximidamide

C14H22N4O2 — CID 11688250

IUPAC4-(butylamino)-3-nitro-N'-propan-2-ylbenzenecarboximidamide
SMILESCCCCNc1ccc(/C(N)=N/C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O2/c1-4-5-8-16-12-7-6-11(9-13(12)18(19)20)14(15)17-10(2)3/h6-7,9-10,16H,4-5,8H2,1-3H3,(H2,15,17)
InChIKeyAAENRLSLDABLAP-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.92
Rot. Bonds7

About 4-(butylamino)-3-nitro-N'-propan-2-ylbenzenecarboximidamide

4-(butylamino)-3-nitro-N'-propan-2-ylbenzenecarboximidamide (PubChem CID 11688250) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 4-(butylamino)-3-nitro-N'-propan-2-ylbenzenecarboximidamide.

Molecular Properties

Compound Name4-(butylamino)-3-nitro-N'-propan-2-ylbenzenecarboximidamide
PubChem CID11688250
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name4-(butylamino)-3-nitro-N'-propan-2-ylbenzenecarboximidamide
SMILESCCCCNc1ccc(/C(N)=N/C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O2/c1-4-5-8-16-12-7-6-11(9-13(12)18(19)20)14(15)17-10(2)3/h6-7,9-10,16H,4-5,8H2,1-3H3,(H2,15,17)
InChIKeyAAENRLSLDABLAP-UHFFFAOYSA-N
XLogP2.92
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

N-butyl-4-(butylamino)-3-nitrobenzamide
CID 10957327
methyl 4-(dodecylamino)-3-nitrobenzoate
CID 10883015
N-(1-amino-1-oxopropan-2-yl)-3-nitro-4-(propylamino)benzamide
CID 62169726
2-(dimethylamino)ethyl 4-(butylamino)-3-nitrobenzoate
CID 57397465
4-(3-ethoxypropylamino)-3-nitrobenzamide
CID 43386231
4-[3-(2-methylpropoxy)propylamino]-3-nitrobenzamide
CID 26448987
4-(4-aminobutylamino)-3-nitrobenzamide
CID 60894350
4-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitrobenzamide
CID 102914040
1-N-butyl-2,5-dinitro-4-N-propylbenzene-1,4-diamine
CID 86695970
4-(3-methylsulfonylpropylamino)-3-nitrobenzamide
CID 61036619
N-[4-(1-aminoethenyl)-2-nitrophenyl]-N'-[4-(1-methoxyethenyl)-2-nitrophenyl]butane-1,4-diamine
CID 167084987
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099

Frequently Asked Questions

What is the IUPAC name of 4-(butylamino)-3-nitro-N'-propan-2-ylbenzenecarboximidamide?
The IUPAC name of 4-(butylamino)-3-nitro-N'-propan-2-ylbenzenecarboximidamide (CID 11688250) is 4-(butylamino)-3-nitro-N'-propan-2-ylbenzenecarboximidamide.
What is the SMILES notation for 4-(butylamino)-3-nitro-N'-propan-2-ylbenzenecarboximidamide?
The canonical SMILES for 4-(butylamino)-3-nitro-N'-propan-2-ylbenzenecarboximidamide is CCCCNc1ccc(/C(N)=N/C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 4-(butylamino)-3-nitro-N'-propan-2-ylbenzenecarboximidamide?
The InChIKey is AAENRLSLDABLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-4-5-8-16-12-7-6-11(9-13(12)18(19)20)14(15)17-10(2)3/h6-7,9-10,16H,4-5,8H2,1-3H3,(H2,15,17).
What are the key properties of 4-(butylamino)-3-nitro-N'-propan-2-ylbenzenecarboximidamide?
4-(butylamino)-3-nitro-N'-propan-2-ylbenzenecarboximidamide has a molecular weight of 278.36 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-3-nitro-N'-propan-2-ylbenzenecarboximidamide is sourced from PubChem (CID 11688250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).