4-(3-aminopropyl)-N,N-dimethyl-2-nitroaniline

C11H17N3O2 — CID 170867494

IUPAC4-(3-aminopropyl)-N,N-dimethyl-2-nitroaniline
SMILESCN(C)c1ccc(CCCN)cc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O2/c1-13(2)10-6-5-9(4-3-7-12)8-11(10)14(15)16/h5-6,8H,3-4,7,12H2,1-2H3
InChIKeyMBEFQNJZKSXTHC-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.55
Rot. Bonds5

About 4-(3-aminopropyl)-N,N-dimethyl-2-nitroaniline

4-(3-aminopropyl)-N,N-dimethyl-2-nitroaniline (PubChem CID 170867494) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 4-(3-aminopropyl)-N,N-dimethyl-2-nitroaniline.

Molecular Properties

Compound Name4-(3-aminopropyl)-N,N-dimethyl-2-nitroaniline
PubChem CID170867494
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name4-(3-aminopropyl)-N,N-dimethyl-2-nitroaniline
SMILESCN(C)c1ccc(CCCN)cc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O2/c1-13(2)10-6-5-9(4-3-7-12)8-11(10)14(15)16/h5-6,8H,3-4,7,12H2,1-2H3
InChIKeyMBEFQNJZKSXTHC-UHFFFAOYSA-N
XLogP1.55
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.55
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

N,N-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitroaniline
CID 170862646
3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]propan-1-amine
CID 170878239
4-(aminomethyl)-N-butyl-N-methyl-2-nitroaniline
CID 98015065
4-[4-(3-methylbutyl)-2-nitrophenyl]butan-1-amine
CID 158931169
4-[(4-ethylanilino)methyl]-N,N-dimethyl-2-nitroaniline
CID 91674488
[2-(4-butylphenyl)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262054
4-[[2-(4-methoxyphenyl)ethylamino]methyl]-N,N-dimethyl-2-nitroaniline
CID 4789406
3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propan-1-amine
CID 170878814
N-[[4-(dimethylamino)-3-nitrophenyl]methyl]-2,5-dimethylaniline
CID 91674479
2-(4-fluoro-3-nitrophenyl)ethanamine;hydrochloride
CID 178200982
5-(4-aminobutyl)-2-bromo-N,N-dimethylaniline
CID 117115684
(2S)-2-amino-2-[4-(dimethylamino)-3-nitrophenyl]ethanol
CID 66515040

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropyl)-N,N-dimethyl-2-nitroaniline?
The IUPAC name of 4-(3-aminopropyl)-N,N-dimethyl-2-nitroaniline (CID 170867494) is 4-(3-aminopropyl)-N,N-dimethyl-2-nitroaniline.
What is the SMILES notation for 4-(3-aminopropyl)-N,N-dimethyl-2-nitroaniline?
The canonical SMILES for 4-(3-aminopropyl)-N,N-dimethyl-2-nitroaniline is CN(C)c1ccc(CCCN)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3-aminopropyl)-N,N-dimethyl-2-nitroaniline?
The InChIKey is MBEFQNJZKSXTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-13(2)10-6-5-9(4-3-7-12)8-11(10)14(15)16/h5-6,8H,3-4,7,12H2,1-2H3.
What are the key properties of 4-(3-aminopropyl)-N,N-dimethyl-2-nitroaniline?
4-(3-aminopropyl)-N,N-dimethyl-2-nitroaniline has a molecular weight of 223.28 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropyl)-N,N-dimethyl-2-nitroaniline is sourced from PubChem (CID 170867494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).