3-[5-bromo-2-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol

C17H29BrN2O — CID 63070706

IUPAC3-[5-bromo-2-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol
SMILESCC(C)CNCc1ccc(Br)cc1N(CCCO)C(C)C
InChIInChI=1S/C17H29BrN2O/c1-13(2)11-19-12-15-6-7-16(18)10-17(15)20(14(3)4)8-5-9-21/h6-7,10,13-14,19,21H,5,8-9,11-12H2,1-4H3
InChIKeyFQJBGCCIAFMRIJ-UHFFFAOYSA-N
MW357.34 g/mol
LogP3.79
Rot. Bonds9

About 3-[5-bromo-2-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol

3-[5-bromo-2-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol (PubChem CID 63070706) has the molecular formula C17H29BrN2O and a molecular weight of 357.34 g/mol. Its IUPAC name is 3-[5-bromo-2-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol.

Molecular Properties

Compound Name3-[5-bromo-2-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol
PubChem CID63070706
Molecular FormulaC17H29BrN2O
Molecular Weight357.34 g/mol
Exact Mass356.15
IUPAC Name3-[5-bromo-2-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol
SMILESCC(C)CNCc1ccc(Br)cc1N(CCCO)C(C)C
InChIInChI=1S/C17H29BrN2O/c1-13(2)11-19-12-15-6-7-16(18)10-17(15)20(14(3)4)8-5-9-21/h6-7,10,13-14,19,21H,5,8-9,11-12H2,1-4H3
InChIKeyFQJBGCCIAFMRIJ-UHFFFAOYSA-N
XLogP3.79
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-chloro-4-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol
CID 81143287
3-[5-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]propan-1-ol
CID 107289791
5-bromo-N-(2-methoxyethyl)-N-methyl-2-[(2-methylpropylamino)methyl]aniline
CID 55146082
5-bromo-N-methyl-2-[(2-methylpropylamino)methyl]-N-(2-methylsulfanylethyl)aniline
CID 112662299
4-bromo-N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide
CID 114903982
5-bromo-N-(2-ethoxyethyl)-N-ethyl-2-[(2-methylpropylamino)methyl]aniline
CID 63691375
5-bromo-N-(2-methylpropyl)-N-propan-2-yl-2-[(propan-2-ylamino)methyl]aniline
CID 63553056
5-bromo-2-[(tert-butylamino)methyl]-N-propan-2-yl-N-propylaniline
CID 63550583
5-bromo-2-(ethylaminomethyl)-N-propan-2-yl-N-(thiophen-2-ylmethyl)aniline
CID 63551371
5-bromo-N-methyl-2-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline
CID 63552450
3-[5-bromo-N-cyclobutyl-2-(propylaminomethyl)anilino]propan-1-ol
CID 102864710
2-[5-bromo-2-(ethylaminomethyl)-N-propylanilino]ethanol
CID 61424896

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol?
The IUPAC name of 3-[5-bromo-2-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol (CID 63070706) is 3-[5-bromo-2-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol.
What is the SMILES notation for 3-[5-bromo-2-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol?
The canonical SMILES for 3-[5-bromo-2-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol is CC(C)CNCc1ccc(Br)cc1N(CCCO)C(C)C.
What is the InChIKey of 3-[5-bromo-2-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol?
The InChIKey is FQJBGCCIAFMRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrN2O/c1-13(2)11-19-12-15-6-7-16(18)10-17(15)20(14(3)4)8-5-9-21/h6-7,10,13-14,19,21H,5,8-9,11-12H2,1-4H3.
What are the key properties of 3-[5-bromo-2-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol?
3-[5-bromo-2-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol has a molecular weight of 357.34 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol is sourced from PubChem (CID 63070706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).