2-[[3-amino-3-(2-bromophenyl)propyl]-methylamino]propan-1-ol

C13H21BrN2O — CID 104554558

IUPAC2-[[3-amino-3-(2-bromophenyl)propyl]-methylamino]propan-1-ol
SMILESCC(CO)N(C)CCC(N)c1ccccc1Br
InChIInChI=1S/C13H21BrN2O/c1-10(9-17)16(2)8-7-13(15)11-5-3-4-6-12(11)14/h3-6,10,13,17H,7-9,15H2,1-2H3
InChIKeyAMQDDTKDNCNDER-UHFFFAOYSA-N
MW301.23 g/mol
LogP2.15
Rot. Bonds6

About 2-[[3-amino-3-(2-bromophenyl)propyl]-methylamino]propan-1-ol

2-[[3-amino-3-(2-bromophenyl)propyl]-methylamino]propan-1-ol (PubChem CID 104554558) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 2-[[3-amino-3-(2-bromophenyl)propyl]-methylamino]propan-1-ol.

Molecular Properties

Compound Name2-[[3-amino-3-(2-bromophenyl)propyl]-methylamino]propan-1-ol
PubChem CID104554558
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name2-[[3-amino-3-(2-bromophenyl)propyl]-methylamino]propan-1-ol
SMILESCC(CO)N(C)CCC(N)c1ccccc1Br
InChIInChI=1S/C13H21BrN2O/c1-10(9-17)16(2)8-7-13(15)11-5-3-4-6-12(11)14/h3-6,10,13,17H,7-9,15H2,1-2H3
InChIKeyAMQDDTKDNCNDER-UHFFFAOYSA-N
XLogP2.15
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromophenyl)-N'-methyl-N'-(4-methylpentan-2-yl)propane-1,3-diamine
CID 62624168
1-(2-bromophenyl)-N'-methyl-N'-pentan-3-ylpropane-1,3-diamine
CID 62629071
1-(2-bromophenyl)-N'-methyl-N'-(2-methylpropyl)propane-1,3-diamine
CID 55098747
1-(2-bromophenyl)-N'-methyl-N'-(1-thiophen-2-ylethyl)propane-1,3-diamine
CID 62630300
4-[[3-amino-3-(2-bromophenyl)propyl]-methylamino]phenol
CID 62630585
(4S)-4-amino-4-(2-bromophenyl)butan-1-ol;hydrochloride
CID 171217585
(1R)-1-(2-bromophenyl)pentan-1-amine
CID 171198050
1-(2-bromophenyl)-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine
CID 62625043
1-(2-bromophenyl)-N'-ethyl-N'-(1-methoxypropan-2-yl)propane-1,3-diamine
CID 55098123
2-[[3-amino-3-(2-bromophenyl)propyl]-(2,2-difluoroethyl)amino]ethanol
CID 107486461
1-(2-bromophenyl)hexan-1-amine
CID 62604682
2-amino-3-(2-bromophenyl)butan-1-ol
CID 83912818

Frequently Asked Questions

What is the IUPAC name of 2-[[3-amino-3-(2-bromophenyl)propyl]-methylamino]propan-1-ol?
The IUPAC name of 2-[[3-amino-3-(2-bromophenyl)propyl]-methylamino]propan-1-ol (CID 104554558) is 2-[[3-amino-3-(2-bromophenyl)propyl]-methylamino]propan-1-ol.
What is the SMILES notation for 2-[[3-amino-3-(2-bromophenyl)propyl]-methylamino]propan-1-ol?
The canonical SMILES for 2-[[3-amino-3-(2-bromophenyl)propyl]-methylamino]propan-1-ol is CC(CO)N(C)CCC(N)c1ccccc1Br.
What is the InChIKey of 2-[[3-amino-3-(2-bromophenyl)propyl]-methylamino]propan-1-ol?
The InChIKey is AMQDDTKDNCNDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-10(9-17)16(2)8-7-13(15)11-5-3-4-6-12(11)14/h3-6,10,13,17H,7-9,15H2,1-2H3.
What are the key properties of 2-[[3-amino-3-(2-bromophenyl)propyl]-methylamino]propan-1-ol?
2-[[3-amino-3-(2-bromophenyl)propyl]-methylamino]propan-1-ol has a molecular weight of 301.23 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-amino-3-(2-bromophenyl)propyl]-methylamino]propan-1-ol is sourced from PubChem (CID 104554558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).