N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine

C18H30BrNO2 — CID 17158456

IUPACN-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
SMILESCCOc1c(CNC(C)(C)CC(C)(C)C)cc(Br)cc1OC
InChIInChI=1S/C18H30BrNO2/c1-8-22-16-13(9-14(19)10-15(16)21-7)11-20-18(5,6)12-17(2,3)4/h9-10,20H,8,11-12H2,1-7H3
InChIKeyJYLWAPJTYYEOJR-UHFFFAOYSA-N
MW372.35 g/mol
LogP5.16
Rot. Bonds7

About N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine

N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine (PubChem CID 17158456) has the molecular formula C18H30BrNO2 and a molecular weight of 372.35 g/mol. Its IUPAC name is N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
PubChem CID17158456
Molecular FormulaC18H30BrNO2
Molecular Weight372.35 g/mol
Exact Mass371.15
IUPAC NameN-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
SMILESCCOc1c(CNC(C)(C)CC(C)(C)C)cc(Br)cc1OC
InChIInChI=1S/C18H30BrNO2/c1-8-22-16-13(9-14(19)10-15(16)21-7)11-20-18(5,6)12-17(2,3)4/h9-10,20H,8,11-12H2,1-7H3
InChIKeyJYLWAPJTYYEOJR-UHFFFAOYSA-N
XLogP5.16
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.35
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-2-methylpropan-1-ol
CID 17157134
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride
CID 17331469
4-bromo-2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-methoxyphenol
CID 111421705
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 4722948
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4715898
N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 17158474
N-[(2-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 2242368
N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156741
N-[(3,5-dichloro-2-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 4722977
3-methoxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]aniline
CID 107208352
(2R)-N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]butan-2-amine
CID 29228088
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 115655918

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine?
The IUPAC name of N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine (CID 17158456) is N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine.
What is the SMILES notation for N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine?
The canonical SMILES for N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine is CCOc1c(CNC(C)(C)CC(C)(C)C)cc(Br)cc1OC.
What is the InChIKey of N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine?
The InChIKey is JYLWAPJTYYEOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrNO2/c1-8-22-16-13(9-14(19)10-15(16)21-7)11-20-18(5,6)12-17(2,3)4/h9-10,20H,8,11-12H2,1-7H3.
What are the key properties of N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine?
N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine has a molecular weight of 372.35 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine is sourced from PubChem (CID 17158456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).