1-(2-bromophenyl)-1-N-ethyl-1-N-(2-ethylbutyl)butane-1,2-diamine

C18H31BrN2 — CID 63406104

IUPAC1-(2-bromophenyl)-1-N-ethyl-1-N-(2-ethylbutyl)butane-1,2-diamine
SMILESCCC(CC)CN(CC)C(c1ccccc1Br)C(N)CC
InChIInChI=1S/C18H31BrN2/c1-5-14(6-2)13-21(8-4)18(17(20)7-3)15-11-9-10-12-16(15)19/h9-12,14,17-18H,5-8,13,20H2,1-4H3
InChIKeyZDVSEOOTFKASRG-UHFFFAOYSA-N
MW355.36 g/mol
LogP4.99
Rot. Bonds9

About 1-(2-bromophenyl)-1-N-ethyl-1-N-(2-ethylbutyl)butane-1,2-diamine

1-(2-bromophenyl)-1-N-ethyl-1-N-(2-ethylbutyl)butane-1,2-diamine (PubChem CID 63406104) has the molecular formula C18H31BrN2 and a molecular weight of 355.36 g/mol. Its IUPAC name is 1-(2-bromophenyl)-1-N-ethyl-1-N-(2-ethylbutyl)butane-1,2-diamine.

Molecular Properties

Compound Name1-(2-bromophenyl)-1-N-ethyl-1-N-(2-ethylbutyl)butane-1,2-diamine
PubChem CID63406104
Molecular FormulaC18H31BrN2
Molecular Weight355.36 g/mol
Exact Mass354.17
IUPAC Name1-(2-bromophenyl)-1-N-ethyl-1-N-(2-ethylbutyl)butane-1,2-diamine
SMILESCCC(CC)CN(CC)C(c1ccccc1Br)C(N)CC
InChIInChI=1S/C18H31BrN2/c1-5-14(6-2)13-21(8-4)18(17(20)7-3)15-11-9-10-12-16(15)19/h9-12,14,17-18H,5-8,13,20H2,1-4H3
InChIKeyZDVSEOOTFKASRG-UHFFFAOYSA-N
XLogP4.99
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromophenyl)-1-N,1-N-dipropylbutane-1,2-diamine
CID 63406143
1-(2-bromophenyl)-1-N-methyl-1-N-(2-methylsulfanylethyl)butane-1,2-diamine
CID 112657300
1-N-ethyl-1-(2-fluorophenyl)-1-N-(2-methylpropyl)butane-1,2-diamine
CID 55019022
1-N-ethyl-1-(2-methoxyphenyl)-1-N-(2-methylbutyl)butane-1,2-diamine
CID 79481507
1-N-ethyl-1-N-(2-ethylbutyl)-1-(5-methylthiophen-2-yl)butane-1,2-diamine
CID 63406369
1-(2-bromophenyl)-1-N-butan-2-yl-1-N-methylpropane-1,2-diamine
CID 55022779
1-(3-bromophenyl)-1-N-ethyl-1-N-(2-ethylbutyl)propane-1,2-diamine
CID 63406056
2-[[2-amino-1-(2-bromophenyl)propyl]-ethylamino]acetamide
CID 103101294
1-N-ethyl-1-(2-methoxyphenyl)-1-N-propylbutane-1,2-diamine
CID 55021740
3-[[2-amino-1-(2-bromophenyl)butyl]-methylamino]-N-methylpropanamide
CID 106914537
2-N-ethyl-2-N-(2-ethylbutyl)-1-phenylpropane-1,2-diamine
CID 61436521
2-N-ethyl-2-N-(2-ethylbutyl)-1-phenylbutane-1,2-diamine
CID 63467588

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-1-N-ethyl-1-N-(2-ethylbutyl)butane-1,2-diamine?
The IUPAC name of 1-(2-bromophenyl)-1-N-ethyl-1-N-(2-ethylbutyl)butane-1,2-diamine (CID 63406104) is 1-(2-bromophenyl)-1-N-ethyl-1-N-(2-ethylbutyl)butane-1,2-diamine.
What is the SMILES notation for 1-(2-bromophenyl)-1-N-ethyl-1-N-(2-ethylbutyl)butane-1,2-diamine?
The canonical SMILES for 1-(2-bromophenyl)-1-N-ethyl-1-N-(2-ethylbutyl)butane-1,2-diamine is CCC(CC)CN(CC)C(c1ccccc1Br)C(N)CC.
What is the InChIKey of 1-(2-bromophenyl)-1-N-ethyl-1-N-(2-ethylbutyl)butane-1,2-diamine?
The InChIKey is ZDVSEOOTFKASRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31BrN2/c1-5-14(6-2)13-21(8-4)18(17(20)7-3)15-11-9-10-12-16(15)19/h9-12,14,17-18H,5-8,13,20H2,1-4H3.
What are the key properties of 1-(2-bromophenyl)-1-N-ethyl-1-N-(2-ethylbutyl)butane-1,2-diamine?
1-(2-bromophenyl)-1-N-ethyl-1-N-(2-ethylbutyl)butane-1,2-diamine has a molecular weight of 355.36 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-1-N-ethyl-1-N-(2-ethylbutyl)butane-1,2-diamine is sourced from PubChem (CID 63406104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).