2-[3-(3-bromo-2-methylphenyl)butan-2-yl]propane-1,3-diamine

C14H23BrN2 — CID 83925996

IUPAC2-[3-(3-bromo-2-methylphenyl)butan-2-yl]propane-1,3-diamine
SMILESCc1c(Br)cccc1C(C)C(C)C(CN)CN
InChIInChI=1S/C14H23BrN2/c1-9(12(7-16)8-17)10(2)13-5-4-6-14(15)11(13)3/h4-6,9-10,12H,7-8,16-17H2,1-3H3
InChIKeyKXKJARPLIMRVOG-UHFFFAOYSA-N
MW299.26 g/mol
LogP3.03
Rot. Bonds5

About 2-[3-(3-bromo-2-methylphenyl)butan-2-yl]propane-1,3-diamine

2-[3-(3-bromo-2-methylphenyl)butan-2-yl]propane-1,3-diamine (PubChem CID 83925996) has the molecular formula C14H23BrN2 and a molecular weight of 299.26 g/mol. Its IUPAC name is 2-[3-(3-bromo-2-methylphenyl)butan-2-yl]propane-1,3-diamine.

Molecular Properties

Compound Name2-[3-(3-bromo-2-methylphenyl)butan-2-yl]propane-1,3-diamine
PubChem CID83925996
Molecular FormulaC14H23BrN2
Molecular Weight299.26 g/mol
Exact Mass298.10
IUPAC Name2-[3-(3-bromo-2-methylphenyl)butan-2-yl]propane-1,3-diamine
SMILESCc1c(Br)cccc1C(C)C(C)C(CN)CN
InChIInChI=1S/C14H23BrN2/c1-9(12(7-16)8-17)10(2)13-5-4-6-14(15)11(13)3/h4-6,9-10,12H,7-8,16-17H2,1-3H3
InChIKeyKXKJARPLIMRVOG-UHFFFAOYSA-N
XLogP3.03
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(2,3-dimethylphenyl)ethyl]propane-1,3-diamine
CID 83921996
1-bromo-3-(1-bromopropyl)-2-methylbenzene
CID 130139953
1-bromo-2-methyl-3-(3-methylhept-4-yn-2-yl)benzene
CID 83926022
1-(3-bromo-2-methylphenyl)-2-ethylbutan-1-ol
CID 115821876
1-(3-bromo-2-methylphenyl)-2-pyridin-4-ylpropan-1-amine
CID 66448707
(1S)-1-(3-bromo-2-methylphenyl)but-3-en-1-amine
CID 130655897
3-amino-1-(2-bromophenyl)-2-methylpropan-1-ol
CID 60733986
1-(3-bromo-2-methylphenyl)-2-propoxyethanamine
CID 105008530
1-(3-bromo-2-methylphenyl)-3-methylpentan-1-ol
CID 115789330
1-(3-bromo-2-methylphenyl)-N-methylpropan-1-amine
CID 114979373
2-amino-1-(3-bromo-2-methylphenyl)butane-1,4-diol
CID 83925967
1-(3-bromo-2-methylphenyl)octan-1-amine
CID 115832299

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromo-2-methylphenyl)butan-2-yl]propane-1,3-diamine?
The IUPAC name of 2-[3-(3-bromo-2-methylphenyl)butan-2-yl]propane-1,3-diamine (CID 83925996) is 2-[3-(3-bromo-2-methylphenyl)butan-2-yl]propane-1,3-diamine.
What is the SMILES notation for 2-[3-(3-bromo-2-methylphenyl)butan-2-yl]propane-1,3-diamine?
The canonical SMILES for 2-[3-(3-bromo-2-methylphenyl)butan-2-yl]propane-1,3-diamine is Cc1c(Br)cccc1C(C)C(C)C(CN)CN.
What is the InChIKey of 2-[3-(3-bromo-2-methylphenyl)butan-2-yl]propane-1,3-diamine?
The InChIKey is KXKJARPLIMRVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2/c1-9(12(7-16)8-17)10(2)13-5-4-6-14(15)11(13)3/h4-6,9-10,12H,7-8,16-17H2,1-3H3.
What are the key properties of 2-[3-(3-bromo-2-methylphenyl)butan-2-yl]propane-1,3-diamine?
2-[3-(3-bromo-2-methylphenyl)butan-2-yl]propane-1,3-diamine has a molecular weight of 299.26 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromo-2-methylphenyl)butan-2-yl]propane-1,3-diamine is sourced from PubChem (CID 83925996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).