4-(2-aminobutyl)-3-chloro-N,N-dimethylaniline;dihydrochloride

C12H21Cl3N2 — CID 3043629

IUPAC4-(2-aminobutyl)-3-chloro-N,N-dimethylaniline;dihydrochloride
SMILESCCC(N)Cc1ccc(N(C)C)cc1Cl.Cl.Cl
InChIInChI=1S/C12H19ClN2.2ClH/c1-4-10(14)7-9-5-6-11(15(2)3)8-12(9)13;;/h5-6,8,10H,4,7,14H2,1-3H3;2*1H
InChIKeyOAYWNSZWKHEHLX-UHFFFAOYSA-N
MW299.67 g/mol
LogP3.53
Rot. Bonds4

About 4-(2-aminobutyl)-3-chloro-N,N-dimethylaniline;dihydrochloride

4-(2-aminobutyl)-3-chloro-N,N-dimethylaniline;dihydrochloride (PubChem CID 3043629) has the molecular formula C12H21Cl3N2 and a molecular weight of 299.67 g/mol. Its IUPAC name is 4-(2-aminobutyl)-3-chloro-N,N-dimethylaniline;dihydrochloride.

Molecular Properties

Compound Name4-(2-aminobutyl)-3-chloro-N,N-dimethylaniline;dihydrochloride
PubChem CID3043629
Molecular FormulaC12H21Cl3N2
Molecular Weight299.67 g/mol
Exact Mass298.08
IUPAC Name4-(2-aminobutyl)-3-chloro-N,N-dimethylaniline;dihydrochloride
SMILESCCC(N)Cc1ccc(N(C)C)cc1Cl.Cl.Cl
InChIInChI=1S/C12H19ClN2.2ClH/c1-4-10(14)7-9-5-6-11(15(2)3)8-12(9)13;;/h5-6,8,10H,4,7,14H2,1-3H3;2*1H
InChIKeyOAYWNSZWKHEHLX-UHFFFAOYSA-N
XLogP3.53
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.67
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminobutyl)-3-chloro-N,N-dimethylaniline;dihydrochloride?
The IUPAC name of 4-(2-aminobutyl)-3-chloro-N,N-dimethylaniline;dihydrochloride (CID 3043629) is 4-(2-aminobutyl)-3-chloro-N,N-dimethylaniline;dihydrochloride.
What is the SMILES notation for 4-(2-aminobutyl)-3-chloro-N,N-dimethylaniline;dihydrochloride?
The canonical SMILES for 4-(2-aminobutyl)-3-chloro-N,N-dimethylaniline;dihydrochloride is CCC(N)Cc1ccc(N(C)C)cc1Cl.Cl.Cl.
What is the InChIKey of 4-(2-aminobutyl)-3-chloro-N,N-dimethylaniline;dihydrochloride?
The InChIKey is OAYWNSZWKHEHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2.2ClH/c1-4-10(14)7-9-5-6-11(15(2)3)8-12(9)13;;/h5-6,8,10H,4,7,14H2,1-3H3;2*1H.
What are the key properties of 4-(2-aminobutyl)-3-chloro-N,N-dimethylaniline;dihydrochloride?
4-(2-aminobutyl)-3-chloro-N,N-dimethylaniline;dihydrochloride has a molecular weight of 299.67 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminobutyl)-3-chloro-N,N-dimethylaniline;dihydrochloride is sourced from PubChem (CID 3043629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).