2-[3-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propylamino]ethanol

C17H29BrN2O3 — CID 66538402

IUPAC2-[3-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propylamino]ethanol
SMILESCCOc1cc(CNCCCNCCO)c(Br)cc1OC(C)C
InChIInChI=1S/C17H29BrN2O3/c1-4-22-16-10-14(12-20-7-5-6-19-8-9-21)15(18)11-17(16)23-13(2)3/h10-11,13,19-21H,4-9,12H2,1-3H3
InChIKeyXRHYFAHVHLUZBR-UHFFFAOYSA-N
MW389.33 g/mol
LogP2.70
Rot. Bonds12

About 2-[3-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propylamino]ethanol

2-[3-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propylamino]ethanol (PubChem CID 66538402) has the molecular formula C17H29BrN2O3 and a molecular weight of 389.33 g/mol. Its IUPAC name is 2-[3-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propylamino]ethanol.

Molecular Properties

Compound Name2-[3-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propylamino]ethanol
PubChem CID66538402
Molecular FormulaC17H29BrN2O3
Molecular Weight389.33 g/mol
Exact Mass388.14
IUPAC Name2-[3-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propylamino]ethanol
SMILESCCOc1cc(CNCCCNCCO)c(Br)cc1OC(C)C
InChIInChI=1S/C17H29BrN2O3/c1-4-22-16-10-14(12-20-7-5-6-19-8-9-21)15(18)11-17(16)23-13(2)3/h10-11,13,19-21H,4-9,12H2,1-3H3
InChIKeyXRHYFAHVHLUZBR-UHFFFAOYSA-N
XLogP2.70
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propylamino]ethanol
CID 66537972
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]ethanamine
CID 66525625
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-butoxypropan-1-amine
CID 66533789
2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethanol
CID 66535713
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-2-methylpropan-1-amine
CID 66533835
1-(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-N-methylmethanamine
CID 66533821
5-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]pentan-1-ol
CID 66532393
2-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propanoic acid
CID 66533872
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-phenylmethanamine
CID 66533939
2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol
CID 66532238
2-[2-[(2-bromo-4,5-diethoxyphenyl)methylamino]ethoxy]ethanol
CID 66533831
N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]heptan-1-amine
CID 66535665

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propylamino]ethanol?
The IUPAC name of 2-[3-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propylamino]ethanol (CID 66538402) is 2-[3-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propylamino]ethanol.
What is the SMILES notation for 2-[3-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propylamino]ethanol?
The canonical SMILES for 2-[3-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propylamino]ethanol is CCOc1cc(CNCCCNCCO)c(Br)cc1OC(C)C.
What is the InChIKey of 2-[3-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propylamino]ethanol?
The InChIKey is XRHYFAHVHLUZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrN2O3/c1-4-22-16-10-14(12-20-7-5-6-19-8-9-21)15(18)11-17(16)23-13(2)3/h10-11,13,19-21H,4-9,12H2,1-3H3.
What are the key properties of 2-[3-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propylamino]ethanol?
2-[3-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propylamino]ethanol has a molecular weight of 389.33 g/mol, XLogP of 2.70, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propylamino]ethanol is sourced from PubChem (CID 66538402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).