N-(2,2-dichloroethyl)-N'-phenylpropane-1,3-diamine

C11H16Cl2N2 — CID 70560636

IUPACN-(2,2-dichloroethyl)-N'-phenylpropane-1,3-diamine
SMILESClC(Cl)CNCCCNc1ccccc1
InChIInChI=1S/C11H16Cl2N2/c12-11(13)9-14-7-4-8-15-10-5-2-1-3-6-10/h1-3,5-6,11,14-15H,4,7-9H2
InChIKeyWWFJKQNRSYCPON-UHFFFAOYSA-N
MW247.17 g/mol
LogP2.88
Rot. Bonds7

About N-(2,2-dichloroethyl)-N'-phenylpropane-1,3-diamine

N-(2,2-dichloroethyl)-N'-phenylpropane-1,3-diamine (PubChem CID 70560636) has the molecular formula C11H16Cl2N2 and a molecular weight of 247.17 g/mol. Its IUPAC name is N-(2,2-dichloroethyl)-N'-phenylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(2,2-dichloroethyl)-N'-phenylpropane-1,3-diamine
PubChem CID70560636
Molecular FormulaC11H16Cl2N2
Molecular Weight247.17 g/mol
Exact Mass246.07
IUPAC NameN-(2,2-dichloroethyl)-N'-phenylpropane-1,3-diamine
SMILESClC(Cl)CNCCCNc1ccccc1
InChIInChI=1S/C11H16Cl2N2/c12-11(13)9-14-7-4-8-15-10-5-2-1-3-6-10/h1-3,5-6,11,14-15H,4,7-9H2
InChIKeyWWFJKQNRSYCPON-UHFFFAOYSA-N
XLogP2.88
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dichloroethyl)-N'-phenylpropane-1,3-diamine?
The IUPAC name of N-(2,2-dichloroethyl)-N'-phenylpropane-1,3-diamine (CID 70560636) is N-(2,2-dichloroethyl)-N'-phenylpropane-1,3-diamine.
What is the SMILES notation for N-(2,2-dichloroethyl)-N'-phenylpropane-1,3-diamine?
The canonical SMILES for N-(2,2-dichloroethyl)-N'-phenylpropane-1,3-diamine is ClC(Cl)CNCCCNc1ccccc1.
What is the InChIKey of N-(2,2-dichloroethyl)-N'-phenylpropane-1,3-diamine?
The InChIKey is WWFJKQNRSYCPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Cl2N2/c12-11(13)9-14-7-4-8-15-10-5-2-1-3-6-10/h1-3,5-6,11,14-15H,4,7-9H2.
What are the key properties of N-(2,2-dichloroethyl)-N'-phenylpropane-1,3-diamine?
N-(2,2-dichloroethyl)-N'-phenylpropane-1,3-diamine has a molecular weight of 247.17 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dichloroethyl)-N'-phenylpropane-1,3-diamine is sourced from PubChem (CID 70560636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).