N-[[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]methyl]propan-2-amine

C16H26BrNO2 — CID 104647191

IUPACN-[[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]methyl]propan-2-amine
SMILESCOCCCCOc1c(C)cc(Br)cc1CNC(C)C
InChIInChI=1S/C16H26BrNO2/c1-12(2)18-11-14-10-15(17)9-13(3)16(14)20-8-6-5-7-19-4/h9-10,12,18H,5-8,11H2,1-4H3
InChIKeyODVYMKXGQTWNOT-UHFFFAOYSA-N
MW344.29 g/mol
LogP4.06
Rot. Bonds9

About N-[[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]methyl]propan-2-amine

N-[[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]methyl]propan-2-amine (PubChem CID 104647191) has the molecular formula C16H26BrNO2 and a molecular weight of 344.29 g/mol. Its IUPAC name is N-[[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]methyl]propan-2-amine
PubChem CID104647191
Molecular FormulaC16H26BrNO2
Molecular Weight344.29 g/mol
Exact Mass343.11
IUPAC NameN-[[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]methyl]propan-2-amine
SMILESCOCCCCOc1c(C)cc(Br)cc1CNC(C)C
InChIInChI=1S/C16H26BrNO2/c1-12(2)18-11-14-10-15(17)9-13(3)16(14)20-8-6-5-7-19-4/h9-10,12,18H,5-8,11H2,1-4H3
InChIKeyODVYMKXGQTWNOT-UHFFFAOYSA-N
XLogP4.06
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 54.06
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

5-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile
CID 115961450
1-[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]-N-methylmethanamine
CID 104647188
4-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]butanenitrile
CID 112620359
N-[[5-bromo-2-[2-(dimethylamino)ethoxy]-3-methylphenyl]methyl]propan-2-amine
CID 112620327
N-[[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]methyl]propan-2-amine
CID 106450662
N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]propan-2-amine
CID 104805532
N-[[5-bromo-2-(3-methoxypropoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
CID 115961748
N-[[5-bromo-2-(ethoxymethoxy)-3-methylphenyl]methyl]propan-2-amine
CID 112620351
N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 112620365
N-[[5-bromo-2-(cyclopropylmethoxy)-3-methylphenyl]methyl]propan-2-amine
CID 112620322
1-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylphenyl]-N-methylmethanamine
CID 103409144
N-[[5-bromo-3-methyl-2-(pyridin-4-ylmethoxy)phenyl]methyl]propan-2-amine
CID 115961429

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]methyl]propan-2-amine?
The IUPAC name of N-[[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]methyl]propan-2-amine (CID 104647191) is N-[[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]methyl]propan-2-amine is COCCCCOc1c(C)cc(Br)cc1CNC(C)C.
What is the InChIKey of N-[[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]methyl]propan-2-amine?
The InChIKey is ODVYMKXGQTWNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO2/c1-12(2)18-11-14-10-15(17)9-13(3)16(14)20-8-6-5-7-19-4/h9-10,12,18H,5-8,11H2,1-4H3.
What are the key properties of N-[[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]methyl]propan-2-amine?
N-[[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]methyl]propan-2-amine has a molecular weight of 344.29 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]methyl]propan-2-amine is sourced from PubChem (CID 104647191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).