N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine

C17H28BrNO2 — CID 66533927

IUPACN-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine
SMILESCCCOc1cc(Br)c(CNCCC(C)C)cc1OCC
InChIInChI=1S/C17H28BrNO2/c1-5-9-21-17-11-15(18)14(10-16(17)20-6-2)12-19-8-7-13(3)4/h10-11,13,19H,5-9,12H2,1-4H3
InChIKeySRBGFBMTOIONTM-UHFFFAOYSA-N
MW358.32 g/mol
LogP4.77
Rot. Bonds10

About N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine

N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine (PubChem CID 66533927) has the molecular formula C17H28BrNO2 and a molecular weight of 358.32 g/mol. Its IUPAC name is N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine
PubChem CID66533927
Molecular FormulaC17H28BrNO2
Molecular Weight358.32 g/mol
Exact Mass357.13
IUPAC NameN-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine
SMILESCCCOc1cc(Br)c(CNCCC(C)C)cc1OCC
InChIInChI=1S/C17H28BrNO2/c1-5-9-21-17-11-15(18)14(10-16(17)20-6-2)12-19-8-7-13(3)4/h10-11,13,19H,5-9,12H2,1-4H3
InChIKeySRBGFBMTOIONTM-UHFFFAOYSA-N
XLogP4.77
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride
CID 2960172
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine
CID 43220432
N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 66533900
N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine
CID 66533042
N-[(3-bromo-4-propoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29222849
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-butoxypropan-1-amine
CID 66533789
N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine
CID 2949641
2-[2-[(2-bromo-4,5-diethoxyphenyl)methylamino]ethoxy]ethanol
CID 66533831
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-2-methylpropan-1-amine
CID 66533835
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]ethanamine
CID 66525625
N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]cyclopentanamine
CID 66525622
N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 66532371

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine?
The IUPAC name of N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine (CID 66533927) is N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine is CCCOc1cc(Br)c(CNCCC(C)C)cc1OCC.
What is the InChIKey of N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine?
The InChIKey is SRBGFBMTOIONTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO2/c1-5-9-21-17-11-15(18)14(10-16(17)20-6-2)12-19-8-7-13(3)4/h10-11,13,19H,5-9,12H2,1-4H3.
What are the key properties of N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine?
N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine has a molecular weight of 358.32 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine is sourced from PubChem (CID 66533927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).