1-(3-bromo-4-chlorophenyl)-N-butan-2-yl-N-ethylethane-1,2-diamine

C14H22BrClN2 — CID 83231027

IUPAC1-(3-bromo-4-chlorophenyl)-N-butan-2-yl-N-ethylethane-1,2-diamine
SMILESCCC(C)N(CC)C(CN)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C14H22BrClN2/c1-4-10(3)18(5-2)14(9-17)11-6-7-13(16)12(15)8-11/h6-8,10,14H,4-5,9,17H2,1-3H3
InChIKeyQGGHOKFBAOIJCR-UHFFFAOYSA-N
MW333.70 g/mol
LogP4.22
Rot. Bonds6

About 1-(3-bromo-4-chlorophenyl)-N-butan-2-yl-N-ethylethane-1,2-diamine

1-(3-bromo-4-chlorophenyl)-N-butan-2-yl-N-ethylethane-1,2-diamine (PubChem CID 83231027) has the molecular formula C14H22BrClN2 and a molecular weight of 333.70 g/mol. Its IUPAC name is 1-(3-bromo-4-chlorophenyl)-N-butan-2-yl-N-ethylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-bromo-4-chlorophenyl)-N-butan-2-yl-N-ethylethane-1,2-diamine
PubChem CID83231027
Molecular FormulaC14H22BrClN2
Molecular Weight333.70 g/mol
Exact Mass332.07
IUPAC Name1-(3-bromo-4-chlorophenyl)-N-butan-2-yl-N-ethylethane-1,2-diamine
SMILESCCC(C)N(CC)C(CN)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C14H22BrClN2/c1-4-10(3)18(5-2)14(9-17)11-6-7-13(16)12(15)8-11/h6-8,10,14H,4-5,9,17H2,1-3H3
InChIKeyQGGHOKFBAOIJCR-UHFFFAOYSA-N
XLogP4.22
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.70
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-chlorophenyl)-N-butan-2-yl-N-(2-methoxyethyl)ethane-1,2-diamine
CID 83230949
1-(3-bromo-4-chlorophenyl)-N-(cyclopropylmethyl)-N-ethylethane-1,2-diamine
CID 83230033
1-(3-bromo-4-fluorophenyl)-N-butan-2-yl-N-butylethane-1,2-diamine
CID 63465037
1-(4-bromo-3-fluorophenyl)-N-ethyl-N-propan-2-ylethane-1,2-diamine
CID 81436418
1-(3-bromo-4-chlorophenyl)-N-methyl-N-(1-thiophen-2-ylethyl)ethane-1,2-diamine
CID 83230279
2-N-[2-amino-1-(3-chloro-4-methoxyphenyl)ethyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103188224
N-butan-2-yl-N-ethyl-1-(4-propoxyphenyl)ethane-1,2-diamine
CID 62496776
1-(3-chlorophenyl)-N-ethyl-N-propan-2-ylethane-1,2-diamine
CID 43265560
1-(3-bromophenyl)-N-ethyl-N-propan-2-ylethane-1,2-diamine
CID 43265571
3-[2-amino-1-(3-bromo-4-chlorophenyl)ethoxy]butan-2-ol
CID 103377032
1-(3-bromo-4-chlorophenyl)-N-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine
CID 83231113
1-(3-bromo-4-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine
CID 43269361

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-chlorophenyl)-N-butan-2-yl-N-ethylethane-1,2-diamine?
The IUPAC name of 1-(3-bromo-4-chlorophenyl)-N-butan-2-yl-N-ethylethane-1,2-diamine (CID 83231027) is 1-(3-bromo-4-chlorophenyl)-N-butan-2-yl-N-ethylethane-1,2-diamine.
What is the SMILES notation for 1-(3-bromo-4-chlorophenyl)-N-butan-2-yl-N-ethylethane-1,2-diamine?
The canonical SMILES for 1-(3-bromo-4-chlorophenyl)-N-butan-2-yl-N-ethylethane-1,2-diamine is CCC(C)N(CC)C(CN)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-chlorophenyl)-N-butan-2-yl-N-ethylethane-1,2-diamine?
The InChIKey is QGGHOKFBAOIJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrClN2/c1-4-10(3)18(5-2)14(9-17)11-6-7-13(16)12(15)8-11/h6-8,10,14H,4-5,9,17H2,1-3H3.
What are the key properties of 1-(3-bromo-4-chlorophenyl)-N-butan-2-yl-N-ethylethane-1,2-diamine?
1-(3-bromo-4-chlorophenyl)-N-butan-2-yl-N-ethylethane-1,2-diamine has a molecular weight of 333.70 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-chlorophenyl)-N-butan-2-yl-N-ethylethane-1,2-diamine is sourced from PubChem (CID 83231027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).