N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride

C11H17ClN4O4 — CID 21209129

IUPACN-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
SMILESCN(C)CCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].Cl
InChIInChI=1S/C11H16N4O4.ClH/c1-13(2)7-3-6-12-10-5-4-9(14(16)17)8-11(10)15(18)19;/h4-5,8,12H,3,6-7H2,1-2H3;1H
InChIKeySATOLTDLHPFBBI-UHFFFAOYSA-N
MW304.73 g/mol
LogP2.29
Rot. Bonds7

About N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride

N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride (PubChem CID 21209129) has the molecular formula C11H17ClN4O4 and a molecular weight of 304.73 g/mol. Its IUPAC name is N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride.

Molecular Properties

Compound NameN-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
PubChem CID21209129
Molecular FormulaC11H17ClN4O4
Molecular Weight304.73 g/mol
Exact Mass304.09
IUPAC NameN-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
SMILESCN(C)CCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].Cl
InChIInChI=1S/C11H16N4O4.ClH/c1-13(2)7-3-6-12-10-5-4-9(14(16)17)8-11(10)15(18)19;/h4-5,8,12H,3,6-7H2,1-2H3;1H
InChIKeySATOLTDLHPFBBI-UHFFFAOYSA-N
XLogP2.29
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-iodo-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 66094909
N-[2-[2-(dimethylamino)ethoxy]ethyl]-2,4-dinitroaniline
CID 103952478
N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine
CID 55230418
2,4-dinitro-N-pent-4-ynylaniline
CID 103704472
N-(4-methylsulfanylbutyl)-2,4-dinitroaniline
CID 115637405
N'-(2,4-dinitrophenyl)octane-1,8-diamine
CID 121482468
N-[3-(2,4-dinitroanilino)propyl]methanesulfonamide
CID 36729413
N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylbutane-1,4-diamine
CID 63736515
2-(2,4-dinitroanilino)-N-(2-hydroxyethyl)-N-methylethanesulfonamide
CID 154104155
2-(2,4-dinitroanilino)ethylazanium
CID 7122512
N-(2-methylsulfanylethyl)-2,4-dinitroaniline
CID 60632017
3-(2,4-dinitroanilino)propane-1-sulfonamide
CID 61063868

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride?
The IUPAC name of N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride (CID 21209129) is N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride.
What is the SMILES notation for N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride?
The canonical SMILES for N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride is CN(C)CCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].Cl.
What is the InChIKey of N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride?
The InChIKey is SATOLTDLHPFBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4.ClH/c1-13(2)7-3-6-12-10-5-4-9(14(16)17)8-11(10)15(18)19;/h4-5,8,12H,3,6-7H2,1-2H3;1H.
What are the key properties of N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride?
N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride has a molecular weight of 304.73 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride is sourced from PubChem (CID 21209129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).