N'-[(3,4-dichlorophenyl)methyl]-N,N'-dimethyl-N-(3-pyrrolidin-1-ylpropyl)ethane-1,2-diamine

C18H29Cl2N3 — CID 11725919

IUPACN'-[(3,4-dichlorophenyl)methyl]-N,N'-dimethyl-N-(3-pyrrolidin-1-ylpropyl)ethane-1,2-diamine
SMILESCN(CCCN1CCCC1)CCN(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H29Cl2N3/c1-21(8-5-11-23-9-3-4-10-23)12-13-22(2)15-16-6-7-17(19)18(20)14-16/h6-7,14H,3-5,8-13,15H2,1-2H3
InChIKeyGSQAIYDFJXVNLC-UHFFFAOYSA-N
MW358.36 g/mol
LogP3.84
Rot. Bonds9

About N'-[(3,4-dichlorophenyl)methyl]-N,N'-dimethyl-N-(3-pyrrolidin-1-ylpropyl)ethane-1,2-diamine

N'-[(3,4-dichlorophenyl)methyl]-N,N'-dimethyl-N-(3-pyrrolidin-1-ylpropyl)ethane-1,2-diamine (PubChem CID 11725919) has the molecular formula C18H29Cl2N3 and a molecular weight of 358.36 g/mol. Its IUPAC name is N'-[(3,4-dichlorophenyl)methyl]-N,N'-dimethyl-N-(3-pyrrolidin-1-ylpropyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(3,4-dichlorophenyl)methyl]-N,N'-dimethyl-N-(3-pyrrolidin-1-ylpropyl)ethane-1,2-diamine
PubChem CID11725919
Molecular FormulaC18H29Cl2N3
Molecular Weight358.36 g/mol
Exact Mass357.17
IUPAC NameN'-[(3,4-dichlorophenyl)methyl]-N,N'-dimethyl-N-(3-pyrrolidin-1-ylpropyl)ethane-1,2-diamine
SMILESCN(CCCN1CCCC1)CCN(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H29Cl2N3/c1-21(8-5-11-23-9-3-4-10-23)12-13-22(2)15-16-6-7-17(19)18(20)14-16/h6-7,14H,3-5,8-13,15H2,1-2H3
InChIKeyGSQAIYDFJXVNLC-UHFFFAOYSA-N
XLogP3.84
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N'-[(3,4-dichlorophenyl)methyl]-N,N'-dimethyl-N-(3-pyrrolidin-1-ylpropyl)ethane-1,2-diamine?
The IUPAC name of N'-[(3,4-dichlorophenyl)methyl]-N,N'-dimethyl-N-(3-pyrrolidin-1-ylpropyl)ethane-1,2-diamine (CID 11725919) is N'-[(3,4-dichlorophenyl)methyl]-N,N'-dimethyl-N-(3-pyrrolidin-1-ylpropyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[(3,4-dichlorophenyl)methyl]-N,N'-dimethyl-N-(3-pyrrolidin-1-ylpropyl)ethane-1,2-diamine?
The canonical SMILES for N'-[(3,4-dichlorophenyl)methyl]-N,N'-dimethyl-N-(3-pyrrolidin-1-ylpropyl)ethane-1,2-diamine is CN(CCCN1CCCC1)CCN(C)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N'-[(3,4-dichlorophenyl)methyl]-N,N'-dimethyl-N-(3-pyrrolidin-1-ylpropyl)ethane-1,2-diamine?
The InChIKey is GSQAIYDFJXVNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29Cl2N3/c1-21(8-5-11-23-9-3-4-10-23)12-13-22(2)15-16-6-7-17(19)18(20)14-16/h6-7,14H,3-5,8-13,15H2,1-2H3.
What are the key properties of N'-[(3,4-dichlorophenyl)methyl]-N,N'-dimethyl-N-(3-pyrrolidin-1-ylpropyl)ethane-1,2-diamine?
N'-[(3,4-dichlorophenyl)methyl]-N,N'-dimethyl-N-(3-pyrrolidin-1-ylpropyl)ethane-1,2-diamine has a molecular weight of 358.36 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3,4-dichlorophenyl)methyl]-N,N'-dimethyl-N-(3-pyrrolidin-1-ylpropyl)ethane-1,2-diamine is sourced from PubChem (CID 11725919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).