4-(aminomethyl)-N-butyl-N-methyl-2-nitroaniline

C12H19N3O2 — CID 98015065

IUPAC4-(aminomethyl)-N-butyl-N-methyl-2-nitroaniline
SMILESCCCCN(C)c1ccc(CN)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O2/c1-3-4-7-14(2)11-6-5-10(9-13)8-12(11)15(16)17/h5-6,8H,3-4,7,9,13H2,1-2H3
InChIKeyNRTKQAUGZZTUDR-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.29
Rot. Bonds6

About 4-(aminomethyl)-N-butyl-N-methyl-2-nitroaniline

4-(aminomethyl)-N-butyl-N-methyl-2-nitroaniline (PubChem CID 98015065) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-(aminomethyl)-N-butyl-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name4-(aminomethyl)-N-butyl-N-methyl-2-nitroaniline
PubChem CID98015065
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name4-(aminomethyl)-N-butyl-N-methyl-2-nitroaniline
SMILESCCCCN(C)c1ccc(CN)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O2/c1-3-4-7-14(2)11-6-5-10(9-13)8-12(11)15(16)17/h5-6,8H,3-4,7,9,13H2,1-2H3
InChIKeyNRTKQAUGZZTUDR-UHFFFAOYSA-N
XLogP2.29
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
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

[4-[butyl(methyl)amino]-3-nitrophenyl]methanol
CID 28963485
4-(aminomethyl)-2-bromo-N-butyl-N-methylaniline
CID 82795159
4-(aminomethyl)-N-butyl-2-fluoro-N-methylaniline
CID 28965098
[4-(dibutylamino)-3-nitrophenyl]methanol
CID 28983399
N,N-dibutyl-4-(chloromethyl)-2-nitroaniline
CID 28983406
[4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]methanol
CID 115658800
methyl 2-[[4-[butyl(methyl)amino]-3-nitrobenzoyl]amino]propanoate
CID 86921612
4-[3-aminopropyl(methyl)amino]-N-methyl-3-nitrobenzamide
CID 83000253
4-(3-aminopropyl)-N,N-dimethyl-2-nitroaniline
CID 170867494
(4-methyl-3-nitrophenyl)methanamine
CID 18468134
4-(bromomethyl)-N-(2-methoxyethyl)-N-methyl-2-nitroaniline
CID 107081170
N,N-dibutyl-2,4-dinitroaniline
CID 15758071

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-butyl-N-methyl-2-nitroaniline?
The IUPAC name of 4-(aminomethyl)-N-butyl-N-methyl-2-nitroaniline (CID 98015065) is 4-(aminomethyl)-N-butyl-N-methyl-2-nitroaniline.
What is the SMILES notation for 4-(aminomethyl)-N-butyl-N-methyl-2-nitroaniline?
The canonical SMILES for 4-(aminomethyl)-N-butyl-N-methyl-2-nitroaniline is CCCCN(C)c1ccc(CN)cc1[N+](=O)[O-].
What is the InChIKey of 4-(aminomethyl)-N-butyl-N-methyl-2-nitroaniline?
The InChIKey is NRTKQAUGZZTUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-3-4-7-14(2)11-6-5-10(9-13)8-12(11)15(16)17/h5-6,8H,3-4,7,9,13H2,1-2H3.
What are the key properties of 4-(aminomethyl)-N-butyl-N-methyl-2-nitroaniline?
4-(aminomethyl)-N-butyl-N-methyl-2-nitroaniline has a molecular weight of 237.30 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-butyl-N-methyl-2-nitroaniline is sourced from PubChem (CID 98015065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).