1-(4-bromo-2-chlorophenyl)-N'-ethyl-N-methyl-N'-(2-methylbutyl)propane-1,3-diamine

C17H28BrClN2 — CID 82777986

IUPAC1-(4-bromo-2-chlorophenyl)-N'-ethyl-N-methyl-N'-(2-methylbutyl)propane-1,3-diamine
SMILESCCC(C)CN(CC)CCC(NC)c1ccc(Br)cc1Cl
InChIInChI=1S/C17H28BrClN2/c1-5-13(3)12-21(6-2)10-9-17(20-4)15-8-7-14(18)11-16(15)19/h7-8,11,13,17,20H,5-6,9-10,12H2,1-4H3
InChIKeyDAAIQLGXDXCJEM-UHFFFAOYSA-N
MW375.78 g/mol
LogP5.12
Rot. Bonds9

About 1-(4-bromo-2-chlorophenyl)-N'-ethyl-N-methyl-N'-(2-methylbutyl)propane-1,3-diamine

1-(4-bromo-2-chlorophenyl)-N'-ethyl-N-methyl-N'-(2-methylbutyl)propane-1,3-diamine (PubChem CID 82777986) has the molecular formula C17H28BrClN2 and a molecular weight of 375.78 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-N'-ethyl-N-methyl-N'-(2-methylbutyl)propane-1,3-diamine.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-N'-ethyl-N-methyl-N'-(2-methylbutyl)propane-1,3-diamine
PubChem CID82777986
Molecular FormulaC17H28BrClN2
Molecular Weight375.78 g/mol
Exact Mass374.11
IUPAC Name1-(4-bromo-2-chlorophenyl)-N'-ethyl-N-methyl-N'-(2-methylbutyl)propane-1,3-diamine
SMILESCCC(C)CN(CC)CCC(NC)c1ccc(Br)cc1Cl
InChIInChI=1S/C17H28BrClN2/c1-5-13(3)12-21(6-2)10-9-17(20-4)15-8-7-14(18)11-16(15)19/h7-8,11,13,17,20H,5-6,9-10,12H2,1-4H3
InChIKeyDAAIQLGXDXCJEM-UHFFFAOYSA-N
XLogP5.12
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.78
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2-chlorophenyl)-N,N'-dimethyl-N'-(4-methylpentan-2-yl)propane-1,3-diamine
CID 82778187
1-(4-bromo-2-chlorophenyl)-N'-ethyl-N,N'-dipropylpropane-1,3-diamine
CID 82777421
1-(4-bromo-2-chlorophenyl)-N-methylundecan-1-amine
CID 115845773
1-(4-bromophenyl)-N,N'-diethyl-N'-(2-methylbutyl)propane-1,3-diamine
CID 79481550
1-(4-bromo-2-chlorophenyl)-N'-cyclopropyl-N'-(cyclopropylmethyl)-N-methylpropane-1,3-diamine
CID 82776656
1-(4-bromo-2-chlorophenyl)-N-ethyl-N',N'-bis(prop-2-enyl)propane-1,3-diamine
CID 82775892
2-[[3-(4-bromo-2-chlorophenyl)-3-(ethylamino)propyl]-propylamino]ethanol
CID 82775218
1-(4-bromo-2-chlorophenyl)-N-ethylpropan-1-amine
CID 114979228
1-(4-bromo-2-chlorophenyl)-3-[butyl(ethyl)amino]propan-1-ol
CID 82781584
1-(4-bromo-2-chlorophenyl)-N-methyloct-7-en-1-amine
CID 107011343
1-(4-bromo-2-chlorophenyl)-N-ethyl-N'-methyl-N'-(2-methylbutan-2-yl)propane-1,3-diamine
CID 82776914
1-(4-bromo-2-chlorophenyl)-2-(5-bromo-2-pyridinyl)-N-methylethanamine
CID 105036045

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-N'-ethyl-N-methyl-N'-(2-methylbutyl)propane-1,3-diamine?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-N'-ethyl-N-methyl-N'-(2-methylbutyl)propane-1,3-diamine (CID 82777986) is 1-(4-bromo-2-chlorophenyl)-N'-ethyl-N-methyl-N'-(2-methylbutyl)propane-1,3-diamine.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-N'-ethyl-N-methyl-N'-(2-methylbutyl)propane-1,3-diamine?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-N'-ethyl-N-methyl-N'-(2-methylbutyl)propane-1,3-diamine is CCC(C)CN(CC)CCC(NC)c1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-N'-ethyl-N-methyl-N'-(2-methylbutyl)propane-1,3-diamine?
The InChIKey is DAAIQLGXDXCJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrClN2/c1-5-13(3)12-21(6-2)10-9-17(20-4)15-8-7-14(18)11-16(15)19/h7-8,11,13,17,20H,5-6,9-10,12H2,1-4H3.
What are the key properties of 1-(4-bromo-2-chlorophenyl)-N'-ethyl-N-methyl-N'-(2-methylbutyl)propane-1,3-diamine?
1-(4-bromo-2-chlorophenyl)-N'-ethyl-N-methyl-N'-(2-methylbutyl)propane-1,3-diamine has a molecular weight of 375.78 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-N'-ethyl-N-methyl-N'-(2-methylbutyl)propane-1,3-diamine is sourced from PubChem (CID 82777986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).