2,2-bis(aminomethyl)propane-1,3-diamine;methane;5-nitrobenzene-1,3-dicarbonyl chloride

C14H23Cl2N5O4 — CID 158684921

IUPAC2,2-bis(aminomethyl)propane-1,3-diamine;methane;5-nitrobenzene-1,3-dicarbonyl chloride
SMILESC.NCC(CN)(CN)CN.O=C(Cl)c1cc(C(=O)Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H3Cl2NO4.C5H16N4.CH4/c9-7(12)4-1-5(8(10)13)3-6(2-4)11(14)15;6-1-5(2-7,3-8)4-9;/h1-3H;1-4,6-9H2;1H4
InChIKeyIFPPSLFCOJJLQD-UHFFFAOYSA-N
MW396.28 g/mol
LogP0.80
Rot. Bonds7

About 2,2-bis(aminomethyl)propane-1,3-diamine;methane;5-nitrobenzene-1,3-dicarbonyl chloride

2,2-bis(aminomethyl)propane-1,3-diamine;methane;5-nitrobenzene-1,3-dicarbonyl chloride (PubChem CID 158684921) has the molecular formula C14H23Cl2N5O4 and a molecular weight of 396.28 g/mol. Its IUPAC name is 2,2-bis(aminomethyl)propane-1,3-diamine;methane;5-nitrobenzene-1,3-dicarbonyl chloride.

Molecular Properties

Compound Name2,2-bis(aminomethyl)propane-1,3-diamine;methane;5-nitrobenzene-1,3-dicarbonyl chloride
PubChem CID158684921
Molecular FormulaC14H23Cl2N5O4
Molecular Weight396.28 g/mol
Exact Mass395.11
IUPAC Name2,2-bis(aminomethyl)propane-1,3-diamine;methane;5-nitrobenzene-1,3-dicarbonyl chloride
SMILESC.NCC(CN)(CN)CN.O=C(Cl)c1cc(C(=O)Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H3Cl2NO4.C5H16N4.CH4/c9-7(12)4-1-5(8(10)13)3-6(2-4)11(14)15;6-1-5(2-7,3-8)4-9;/h1-3H;1-4,6-9H2;1H4
InChIKeyIFPPSLFCOJJLQD-UHFFFAOYSA-N
XLogP0.80
TPSA181.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', '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

3,5-dinitrobenzoyl chloride;1-(3,5-dinitrophenyl)-3-hydroxypropan-1-one;ethane-1,2-diol
CID 91415518
2-amino-1-(3,5-dinitrophenyl)ethanone
CID 165357748
cadmium(2+);5-nitrobenzene-1,3-dicarboxylate
CID 175010901
3,5-dinitrobenzoyl chloride;propyl benzoate
CID 174221155
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
3,5-dinitrobenzamide;hydrochloride
CID 172864761
[amino-[3-[amino(dimethylazaniumylidene)methyl]-5-nitrophenyl]methylidene]-dimethylazanium
CID 7072769
2-(3,5-dinitrophenyl)acetyl chloride
CID 21455466
2,4-dinitroaniline;4-nitrobenzoyl chloride
CID 161258688
bis(propan-1-amine);1,3,5-trinitrobenzene
CID 71444758
4,8-dinitronaphthalene-2,6-dicarbonyl chloride
CID 10688710
4-chloro-3,5-dinitrobenzoyl chloride
CID 23451564

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(aminomethyl)propane-1,3-diamine;methane;5-nitrobenzene-1,3-dicarbonyl chloride?
The IUPAC name of 2,2-bis(aminomethyl)propane-1,3-diamine;methane;5-nitrobenzene-1,3-dicarbonyl chloride (CID 158684921) is 2,2-bis(aminomethyl)propane-1,3-diamine;methane;5-nitrobenzene-1,3-dicarbonyl chloride.
What is the SMILES notation for 2,2-bis(aminomethyl)propane-1,3-diamine;methane;5-nitrobenzene-1,3-dicarbonyl chloride?
The canonical SMILES for 2,2-bis(aminomethyl)propane-1,3-diamine;methane;5-nitrobenzene-1,3-dicarbonyl chloride is C.NCC(CN)(CN)CN.O=C(Cl)c1cc(C(=O)Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 2,2-bis(aminomethyl)propane-1,3-diamine;methane;5-nitrobenzene-1,3-dicarbonyl chloride?
The InChIKey is IFPPSLFCOJJLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl2NO4.C5H16N4.CH4/c9-7(12)4-1-5(8(10)13)3-6(2-4)11(14)15;6-1-5(2-7,3-8)4-9;/h1-3H;1-4,6-9H2;1H4.
What are the key properties of 2,2-bis(aminomethyl)propane-1,3-diamine;methane;5-nitrobenzene-1,3-dicarbonyl chloride?
2,2-bis(aminomethyl)propane-1,3-diamine;methane;5-nitrobenzene-1,3-dicarbonyl chloride has a molecular weight of 396.28 g/mol, XLogP of 0.80, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(aminomethyl)propane-1,3-diamine;methane;5-nitrobenzene-1,3-dicarbonyl chloride is sourced from PubChem (CID 158684921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).