N'-[2-(2-aminobutyl)-3-chlorophenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine

C17H30ClN3 — CID 102998247

IUPACN'-[2-(2-aminobutyl)-3-chlorophenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
SMILESCCC(N)Cc1c(Cl)cccc1N(CC)CCCN(C)C
InChIInChI=1S/C17H30ClN3/c1-5-14(19)13-15-16(18)9-7-10-17(15)21(6-2)12-8-11-20(3)4/h7,9-10,14H,5-6,8,11-13,19H2,1-4H3
InChIKeyURRQMWZILZYHRB-UHFFFAOYSA-N
MW311.90 g/mol
LogP3.40
Rot. Bonds9

About N'-[2-(2-aminobutyl)-3-chlorophenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine

N'-[2-(2-aminobutyl)-3-chlorophenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine (PubChem CID 102998247) has the molecular formula C17H30ClN3 and a molecular weight of 311.90 g/mol. Its IUPAC name is N'-[2-(2-aminobutyl)-3-chlorophenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-(2-aminobutyl)-3-chlorophenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
PubChem CID102998247
Molecular FormulaC17H30ClN3
Molecular Weight311.90 g/mol
Exact Mass311.21
IUPAC NameN'-[2-(2-aminobutyl)-3-chlorophenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
SMILESCCC(N)Cc1c(Cl)cccc1N(CC)CCCN(C)C
InChIInChI=1S/C17H30ClN3/c1-5-14(19)13-15-16(18)9-7-10-17(15)21(6-2)12-8-11-20(3)4/h7,9-10,14H,5-6,8,11-13,19H2,1-4H3
InChIKeyURRQMWZILZYHRB-UHFFFAOYSA-N
XLogP3.40
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.90
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-aminobutyl)-3-chlorophenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
The IUPAC name of N'-[2-(2-aminobutyl)-3-chlorophenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine (CID 102998247) is N'-[2-(2-aminobutyl)-3-chlorophenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[2-(2-aminobutyl)-3-chlorophenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
The canonical SMILES for N'-[2-(2-aminobutyl)-3-chlorophenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine is CCC(N)Cc1c(Cl)cccc1N(CC)CCCN(C)C.
What is the InChIKey of N'-[2-(2-aminobutyl)-3-chlorophenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
The InChIKey is URRQMWZILZYHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30ClN3/c1-5-14(19)13-15-16(18)9-7-10-17(15)21(6-2)12-8-11-20(3)4/h7,9-10,14H,5-6,8,11-13,19H2,1-4H3.
What are the key properties of N'-[2-(2-aminobutyl)-3-chlorophenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
N'-[2-(2-aminobutyl)-3-chlorophenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine has a molecular weight of 311.90 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-aminobutyl)-3-chlorophenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine is sourced from PubChem (CID 102998247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).