N-(1-amino-2,2,2-trichloroethyl)-N',N'-dimethylpropane-1,3-diamine

C7H16Cl3N3 — CID 44790154

IUPACN-(1-amino-2,2,2-trichloroethyl)-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNC(N)C(Cl)(Cl)Cl
InChIInChI=1S/C7H16Cl3N3/c1-13(2)5-3-4-12-6(11)7(8,9)10/h6,12H,3-5,11H2,1-2H3
InChIKeyYUJKONJKASHLCM-UHFFFAOYSA-N
MW248.58 g/mol
LogP1.18
Rot. Bonds5

About N-(1-amino-2,2,2-trichloroethyl)-N',N'-dimethylpropane-1,3-diamine

N-(1-amino-2,2,2-trichloroethyl)-N',N'-dimethylpropane-1,3-diamine (PubChem CID 44790154) has the molecular formula C7H16Cl3N3 and a molecular weight of 248.58 g/mol. Its IUPAC name is N-(1-amino-2,2,2-trichloroethyl)-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(1-amino-2,2,2-trichloroethyl)-N',N'-dimethylpropane-1,3-diamine
PubChem CID44790154
Molecular FormulaC7H16Cl3N3
Molecular Weight248.58 g/mol
Exact Mass247.04
IUPAC NameN-(1-amino-2,2,2-trichloroethyl)-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNC(N)C(Cl)(Cl)Cl
InChIInChI=1S/C7H16Cl3N3/c1-13(2)5-3-4-12-6(11)7(8,9)10/h6,12H,3-5,11H2,1-2H3
InChIKeyYUJKONJKASHLCM-UHFFFAOYSA-N
XLogP1.18
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.58
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2,2,2-trichloroethyl)-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-(1-amino-2,2,2-trichloroethyl)-N',N'-dimethylpropane-1,3-diamine (CID 44790154) is N-(1-amino-2,2,2-trichloroethyl)-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-(1-amino-2,2,2-trichloroethyl)-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-(1-amino-2,2,2-trichloroethyl)-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNC(N)C(Cl)(Cl)Cl.
What is the InChIKey of N-(1-amino-2,2,2-trichloroethyl)-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is YUJKONJKASHLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16Cl3N3/c1-13(2)5-3-4-12-6(11)7(8,9)10/h6,12H,3-5,11H2,1-2H3.
What are the key properties of N-(1-amino-2,2,2-trichloroethyl)-N',N'-dimethylpropane-1,3-diamine?
N-(1-amino-2,2,2-trichloroethyl)-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 248.58 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2,2,2-trichloroethyl)-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 44790154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).