N-[[5-bromo-2-(ethoxymethoxy)-3-methylphenyl]methyl]propan-2-amine

C14H22BrNO2 — CID 112620351

IUPACN-[[5-bromo-2-(ethoxymethoxy)-3-methylphenyl]methyl]propan-2-amine
SMILESCCOCOc1c(C)cc(Br)cc1CNC(C)C
InChIInChI=1S/C14H22BrNO2/c1-5-17-9-18-14-11(4)6-13(15)7-12(14)8-16-10(2)3/h6-7,10,16H,5,8-9H2,1-4H3
InChIKeyYKMJIBRSGOWYFA-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.63
Rot. Bonds7

About N-[[5-bromo-2-(ethoxymethoxy)-3-methylphenyl]methyl]propan-2-amine

N-[[5-bromo-2-(ethoxymethoxy)-3-methylphenyl]methyl]propan-2-amine (PubChem CID 112620351) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is N-[[5-bromo-2-(ethoxymethoxy)-3-methylphenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-(ethoxymethoxy)-3-methylphenyl]methyl]propan-2-amine
PubChem CID112620351
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC NameN-[[5-bromo-2-(ethoxymethoxy)-3-methylphenyl]methyl]propan-2-amine
SMILESCCOCOc1c(C)cc(Br)cc1CNC(C)C
InChIInChI=1S/C14H22BrNO2/c1-5-17-9-18-14-11(4)6-13(15)7-12(14)8-16-10(2)3/h6-7,10,16H,5,8-9H2,1-4H3
InChIKeyYKMJIBRSGOWYFA-UHFFFAOYSA-N
XLogP3.63
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]-3-ethoxypropan-2-ol
CID 115961442
N-[[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]methyl]propan-2-amine
CID 106450662
5-bromo-2-(ethoxymethoxy)-1,3-dimethylbenzene
CID 67625955
N-[[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]methyl]propan-2-amine
CID 104647191
N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 112620365
N-[[5-bromo-2-[2-(dimethylamino)ethoxy]-3-methylphenyl]methyl]propan-2-amine
CID 112620327
N-[[5-bromo-2-(cyclopropylmethoxy)-3-methylphenyl]methyl]propan-2-amine
CID 112620322
4-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]butanenitrile
CID 112620359
N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]propan-2-amine
CID 104805532
5-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile
CID 115961450
N-[[5-bromo-3-methyl-2-(pyridin-4-ylmethoxy)phenyl]methyl]propan-2-amine
CID 115961429
N-[[3-bromo-2-(ethoxymethoxy)phenyl]methyl]propan-2-amine
CID 65369454

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(ethoxymethoxy)-3-methylphenyl]methyl]propan-2-amine?
The IUPAC name of N-[[5-bromo-2-(ethoxymethoxy)-3-methylphenyl]methyl]propan-2-amine (CID 112620351) is N-[[5-bromo-2-(ethoxymethoxy)-3-methylphenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-bromo-2-(ethoxymethoxy)-3-methylphenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-bromo-2-(ethoxymethoxy)-3-methylphenyl]methyl]propan-2-amine is CCOCOc1c(C)cc(Br)cc1CNC(C)C.
What is the InChIKey of N-[[5-bromo-2-(ethoxymethoxy)-3-methylphenyl]methyl]propan-2-amine?
The InChIKey is YKMJIBRSGOWYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-5-17-9-18-14-11(4)6-13(15)7-12(14)8-16-10(2)3/h6-7,10,16H,5,8-9H2,1-4H3.
What are the key properties of N-[[5-bromo-2-(ethoxymethoxy)-3-methylphenyl]methyl]propan-2-amine?
N-[[5-bromo-2-(ethoxymethoxy)-3-methylphenyl]methyl]propan-2-amine has a molecular weight of 316.24 g/mol, XLogP of 3.63, 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-(ethoxymethoxy)-3-methylphenyl]methyl]propan-2-amine is sourced from PubChem (CID 112620351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).