3-N-[(2-bromo-4-chlorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine

C13H20BrClN2 — CID 81497506

IUPAC3-N-[(2-bromo-4-chlorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine
SMILESCC(CCN(C)C)NCc1ccc(Cl)cc1Br
InChIInChI=1S/C13H20BrClN2/c1-10(6-7-17(2)3)16-9-11-4-5-12(15)8-13(11)14/h4-5,8,10,16H,6-7,9H2,1-3H3
InChIKeyUIRIXJZSEYXKQR-UHFFFAOYSA-N
MW319.67 g/mol
LogP3.53
Rot. Bonds6

About 3-N-[(2-bromo-4-chlorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine

3-N-[(2-bromo-4-chlorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine (PubChem CID 81497506) has the molecular formula C13H20BrClN2 and a molecular weight of 319.67 g/mol. Its IUPAC name is 3-N-[(2-bromo-4-chlorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-[(2-bromo-4-chlorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine
PubChem CID81497506
Molecular FormulaC13H20BrClN2
Molecular Weight319.67 g/mol
Exact Mass318.05
IUPAC Name3-N-[(2-bromo-4-chlorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine
SMILESCC(CCN(C)C)NCc1ccc(Cl)cc1Br
InChIInChI=1S/C13H20BrClN2/c1-10(6-7-17(2)3)16-9-11-4-5-12(15)8-13(11)14/h4-5,8,10,16H,6-7,9H2,1-3H3
InChIKeyUIRIXJZSEYXKQR-UHFFFAOYSA-N
XLogP3.53
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-N-[(2-bromo-4-chlorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine?
The IUPAC name of 3-N-[(2-bromo-4-chlorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine (CID 81497506) is 3-N-[(2-bromo-4-chlorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine.
What is the SMILES notation for 3-N-[(2-bromo-4-chlorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine?
The canonical SMILES for 3-N-[(2-bromo-4-chlorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine is CC(CCN(C)C)NCc1ccc(Cl)cc1Br.
What is the InChIKey of 3-N-[(2-bromo-4-chlorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine?
The InChIKey is UIRIXJZSEYXKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrClN2/c1-10(6-7-17(2)3)16-9-11-4-5-12(15)8-13(11)14/h4-5,8,10,16H,6-7,9H2,1-3H3.
What are the key properties of 3-N-[(2-bromo-4-chlorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine?
3-N-[(2-bromo-4-chlorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine has a molecular weight of 319.67 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2-bromo-4-chlorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine is sourced from PubChem (CID 81497506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).