N-[3-(2-bromo-4-methoxyphenoxy)propyl]-2-methylpropan-1-amine

C14H22BrNO2 — CID 104708357

IUPACN-[3-(2-bromo-4-methoxyphenoxy)propyl]-2-methylpropan-1-amine
SMILESCOc1ccc(OCCCNCC(C)C)c(Br)c1
InChIInChI=1S/C14H22BrNO2/c1-11(2)10-16-7-4-8-18-14-6-5-12(17-3)9-13(14)15/h5-6,9,11,16H,4,7-8,10H2,1-3H3
InChIKeySRMCKIYNTWMXPM-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.47
Rot. Bonds8

About N-[3-(2-bromo-4-methoxyphenoxy)propyl]-2-methylpropan-1-amine

N-[3-(2-bromo-4-methoxyphenoxy)propyl]-2-methylpropan-1-amine (PubChem CID 104708357) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is N-[3-(2-bromo-4-methoxyphenoxy)propyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[3-(2-bromo-4-methoxyphenoxy)propyl]-2-methylpropan-1-amine
PubChem CID104708357
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC NameN-[3-(2-bromo-4-methoxyphenoxy)propyl]-2-methylpropan-1-amine
SMILESCOc1ccc(OCCCNCC(C)C)c(Br)c1
InChIInChI=1S/C14H22BrNO2/c1-11(2)10-16-7-4-8-18-14-6-5-12(17-3)9-13(14)15/h5-6,9,11,16H,4,7-8,10H2,1-3H3
InChIKeySRMCKIYNTWMXPM-UHFFFAOYSA-N
XLogP3.47
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.47
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

4-(2-bromo-4-methoxyphenoxy)-N-(2-methylpropyl)pentan-1-amine
CID 104708469
2-(2-bromo-4-methoxyphenoxy)-N-(3-methoxypropyl)propan-1-amine
CID 104708487
3-(2-bromo-4-methoxyphenoxy)-2,2-dimethyl-N-(2-methylpropyl)propan-1-amine
CID 104708435
4-(2-bromo-5-methoxyphenyl)-N-(2-methylpropyl)butan-1-amine
CID 65326200
N-[3-(4-bromophenoxy)propyl]-2-methylpropan-1-amine
CID 62455102
5-(3-bromo-4-propoxyphenyl)-N-(2-methylpropyl)pentan-1-amine
CID 104662947
2-bromo-4-methoxy-1-[2-(3-methylbutoxy)ethoxy]benzene
CID 104707260
2-(2-bromo-4-methoxyphenoxy)-N-(2-methylpropyl)butan-1-amine
CID 104708465
2-(2-bromo-4-methoxyphenoxy)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 104708530
N-[3-(3,4-dichlorophenoxy)propyl]-2-methylpropan-1-amine
CID 62484864
N-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylpropan-1-amine
CID 62456313
N-[2-(4-bromo-3-methylphenoxy)ethyl]-2-methylpropan-1-amine
CID 83140093

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-bromo-4-methoxyphenoxy)propyl]-2-methylpropan-1-amine?
The IUPAC name of N-[3-(2-bromo-4-methoxyphenoxy)propyl]-2-methylpropan-1-amine (CID 104708357) is N-[3-(2-bromo-4-methoxyphenoxy)propyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[3-(2-bromo-4-methoxyphenoxy)propyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[3-(2-bromo-4-methoxyphenoxy)propyl]-2-methylpropan-1-amine is COc1ccc(OCCCNCC(C)C)c(Br)c1.
What is the InChIKey of N-[3-(2-bromo-4-methoxyphenoxy)propyl]-2-methylpropan-1-amine?
The InChIKey is SRMCKIYNTWMXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-11(2)10-16-7-4-8-18-14-6-5-12(17-3)9-13(14)15/h5-6,9,11,16H,4,7-8,10H2,1-3H3.
What are the key properties of N-[3-(2-bromo-4-methoxyphenoxy)propyl]-2-methylpropan-1-amine?
N-[3-(2-bromo-4-methoxyphenoxy)propyl]-2-methylpropan-1-amine has a molecular weight of 316.24 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-bromo-4-methoxyphenoxy)propyl]-2-methylpropan-1-amine is sourced from PubChem (CID 104708357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).