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

C11H17Cl2N3O2 — CID 17384297

IUPACN-(2-chloro-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
SMILESCN(C)CCCNc1ccc([N+](=O)[O-])cc1Cl.Cl
InChIInChI=1S/C11H16ClN3O2.ClH/c1-14(2)7-3-6-13-11-5-4-9(15(16)17)8-10(11)12;/h4-5,8,13H,3,6-7H2,1-2H3;1H
InChIKeyKTOOXUGRXNMUCD-UHFFFAOYSA-N
MW294.18 g/mol
LogP3.03
Rot. Bonds6

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

N-(2-chloro-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride (PubChem CID 17384297) has the molecular formula C11H17Cl2N3O2 and a molecular weight of 294.18 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
PubChem CID17384297
Molecular FormulaC11H17Cl2N3O2
Molecular Weight294.18 g/mol
Exact Mass293.07
IUPAC NameN-(2-chloro-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
SMILESCN(C)CCCNc1ccc([N+](=O)[O-])cc1Cl.Cl
InChIInChI=1S/C11H16ClN3O2.ClH/c1-14(2)7-3-6-13-11-5-4-9(15(16)17)8-10(11)12;/h4-5,8,13H,3,6-7H2,1-2H3;1H
InChIKeyKTOOXUGRXNMUCD-UHFFFAOYSA-N
XLogP3.03
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.18
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride (CID 17384297) is N-(2-chloro-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride is CN(C)CCCNc1ccc([N+](=O)[O-])cc1Cl.Cl.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride?
The InChIKey is KTOOXUGRXNMUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2.ClH/c1-14(2)7-3-6-13-11-5-4-9(15(16)17)8-10(11)12;/h4-5,8,13H,3,6-7H2,1-2H3;1H.
What are the key properties of N-(2-chloro-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride?
N-(2-chloro-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride has a molecular weight of 294.18 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride is sourced from PubChem (CID 17384297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).