3-[2-(2-amino-5-bromoanilino)ethylsulfanyl]propan-1-ol

C11H17BrN2OS — CID 106309116

IUPAC3-[2-(2-amino-5-bromoanilino)ethylsulfanyl]propan-1-ol
SMILESNc1ccc(Br)cc1NCCSCCCO
InChIInChI=1S/C11H17BrN2OS/c12-9-2-3-10(13)11(8-9)14-4-7-16-6-1-5-15/h2-3,8,14-15H,1,4-7,13H2
InChIKeyLUEBAKZSTVXDEZ-UHFFFAOYSA-N
MW305.24 g/mol
LogP2.56
Rot. Bonds7

About 3-[2-(2-amino-5-bromoanilino)ethylsulfanyl]propan-1-ol

3-[2-(2-amino-5-bromoanilino)ethylsulfanyl]propan-1-ol (PubChem CID 106309116) has the molecular formula C11H17BrN2OS and a molecular weight of 305.24 g/mol. Its IUPAC name is 3-[2-(2-amino-5-bromoanilino)ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-(2-amino-5-bromoanilino)ethylsulfanyl]propan-1-ol
PubChem CID106309116
Molecular FormulaC11H17BrN2OS
Molecular Weight305.24 g/mol
Exact Mass304.02
IUPAC Name3-[2-(2-amino-5-bromoanilino)ethylsulfanyl]propan-1-ol
SMILESNc1ccc(Br)cc1NCCSCCCO
InChIInChI=1S/C11H17BrN2OS/c12-9-2-3-10(13)11(8-9)14-4-7-16-6-1-5-15/h2-3,8,14-15H,1,4-7,13H2
InChIKeyLUEBAKZSTVXDEZ-UHFFFAOYSA-N
XLogP2.56
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-amino-4-fluoro-5-methylanilino)ethylsulfanyl]propan-1-ol
CID 114171723
4-bromo-2-N-[3-(dimethylamino)propyl]benzene-1,2-diamine
CID 65343096
4-bromo-2-N-propylbenzene-1,2-diamine
CID 65343342
3-amino-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzamide
CID 106309090
4-(2-amino-5-bromoanilino)butan-2-ol
CID 65342417
4-bromo-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine
CID 115515448
4-bromo-2-N-(3-methoxypropyl)benzene-1,2-diamine
CID 65343412
3-[2-(2-amino-3-methylanilino)ethylsulfanyl]propan-1-ol
CID 106309057
3-bromo-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid
CID 106307599
4-bromo-2-N-(4-methoxybutyl)benzene-1,2-diamine
CID 65342774
3-[2-[(4-amino-6-bromopyrimidin-2-yl)amino]ethylsulfanyl]propan-1-ol
CID 106311435
4-(2-amino-5-bromoanilino)-3-methylbutan-1-ol
CID 66089189

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-amino-5-bromoanilino)ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-(2-amino-5-bromoanilino)ethylsulfanyl]propan-1-ol (CID 106309116) is 3-[2-(2-amino-5-bromoanilino)ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-(2-amino-5-bromoanilino)ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-(2-amino-5-bromoanilino)ethylsulfanyl]propan-1-ol is Nc1ccc(Br)cc1NCCSCCCO.
What is the InChIKey of 3-[2-(2-amino-5-bromoanilino)ethylsulfanyl]propan-1-ol?
The InChIKey is LUEBAKZSTVXDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2OS/c12-9-2-3-10(13)11(8-9)14-4-7-16-6-1-5-15/h2-3,8,14-15H,1,4-7,13H2.
What are the key properties of 3-[2-(2-amino-5-bromoanilino)ethylsulfanyl]propan-1-ol?
3-[2-(2-amino-5-bromoanilino)ethylsulfanyl]propan-1-ol has a molecular weight of 305.24 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-amino-5-bromoanilino)ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 106309116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).