3-[[2-amino-1-(3-bromo-4-methylphenyl)ethyl]amino]pentan-1-ol

C14H23BrN2O — CID 105405192

IUPAC3-[[2-amino-1-(3-bromo-4-methylphenyl)ethyl]amino]pentan-1-ol
SMILESCCC(CCO)NC(CN)c1ccc(C)c(Br)c1
InChIInChI=1S/C14H23BrN2O/c1-3-12(6-7-18)17-14(9-16)11-5-4-10(2)13(15)8-11/h4-5,8,12,14,17-18H,3,6-7,9,16H2,1-2H3
InChIKeyWDGYOCJIOOHEBW-UHFFFAOYSA-N
MW315.26 g/mol
LogP2.51
Rot. Bonds7

About 3-[[2-amino-1-(3-bromo-4-methylphenyl)ethyl]amino]pentan-1-ol

3-[[2-amino-1-(3-bromo-4-methylphenyl)ethyl]amino]pentan-1-ol (PubChem CID 105405192) has the molecular formula C14H23BrN2O and a molecular weight of 315.26 g/mol. Its IUPAC name is 3-[[2-amino-1-(3-bromo-4-methylphenyl)ethyl]amino]pentan-1-ol.

Molecular Properties

Compound Name3-[[2-amino-1-(3-bromo-4-methylphenyl)ethyl]amino]pentan-1-ol
PubChem CID105405192
Molecular FormulaC14H23BrN2O
Molecular Weight315.26 g/mol
Exact Mass314.10
IUPAC Name3-[[2-amino-1-(3-bromo-4-methylphenyl)ethyl]amino]pentan-1-ol
SMILESCCC(CCO)NC(CN)c1ccc(C)c(Br)c1
InChIInChI=1S/C14H23BrN2O/c1-3-12(6-7-18)17-14(9-16)11-5-4-10(2)13(15)8-11/h4-5,8,12,14,17-18H,3,6-7,9,16H2,1-2H3
InChIKeyWDGYOCJIOOHEBW-UHFFFAOYSA-N
XLogP2.51
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-amino-1-(3,4-dibromophenyl)ethyl]amino]pentan-1-ol
CID 114077381
3-[1-(3-fluorophenyl)propylamino]pentan-1-ol
CID 114871859
1-(3-bromo-4-methylphenyl)-N-(4-bromophenyl)ethane-1,2-diamine
CID 105405065
2-amino-1-(3-bromo-4-methylphenyl)ethanol
CID 82474259
1-(3-bromo-4-methylphenyl)-N-cyclopentylethane-1,2-diamine
CID 105405049
2-amino-1-(3-bromo-4-methylphenyl)ethanol;hydrochloride
CID 178200438
(2R)-2-amino-2-(3-bromo-4-methylphenyl)ethanol
CID 66515083
(1S)-1-(3-bromo-4-methylphenyl)ethane-1,2-diamine;hydrochloride
CID 171203882
[1-(3-bromo-4-methylphenyl)-3-methylhexyl]hydrazine
CID 105298115
1-(3,4-dimethylphenyl)-N-propan-2-ylethane-1,2-diamine
CID 62070144
1-(3-bromo-4-methylphenyl)-2-ethylbutan-1-amine
CID 105013875
1-(3-bromo-4-methylphenyl)butan-1-ol
CID 112694547

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-1-(3-bromo-4-methylphenyl)ethyl]amino]pentan-1-ol?
The IUPAC name of 3-[[2-amino-1-(3-bromo-4-methylphenyl)ethyl]amino]pentan-1-ol (CID 105405192) is 3-[[2-amino-1-(3-bromo-4-methylphenyl)ethyl]amino]pentan-1-ol.
What is the SMILES notation for 3-[[2-amino-1-(3-bromo-4-methylphenyl)ethyl]amino]pentan-1-ol?
The canonical SMILES for 3-[[2-amino-1-(3-bromo-4-methylphenyl)ethyl]amino]pentan-1-ol is CCC(CCO)NC(CN)c1ccc(C)c(Br)c1.
What is the InChIKey of 3-[[2-amino-1-(3-bromo-4-methylphenyl)ethyl]amino]pentan-1-ol?
The InChIKey is WDGYOCJIOOHEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O/c1-3-12(6-7-18)17-14(9-16)11-5-4-10(2)13(15)8-11/h4-5,8,12,14,17-18H,3,6-7,9,16H2,1-2H3.
What are the key properties of 3-[[2-amino-1-(3-bromo-4-methylphenyl)ethyl]amino]pentan-1-ol?
3-[[2-amino-1-(3-bromo-4-methylphenyl)ethyl]amino]pentan-1-ol has a molecular weight of 315.26 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-1-(3-bromo-4-methylphenyl)ethyl]amino]pentan-1-ol is sourced from PubChem (CID 105405192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).