1-(3-bromo-4-methoxyphenyl)-N-ethyl-4-methoxybutan-1-amine

C14H22BrNO2 — CID 105054751

IUPAC1-(3-bromo-4-methoxyphenyl)-N-ethyl-4-methoxybutan-1-amine
SMILESCCNC(CCCOC)c1ccc(OC)c(Br)c1
InChIInChI=1S/C14H22BrNO2/c1-4-16-13(6-5-9-17-2)11-7-8-14(18-3)12(15)10-11/h7-8,10,13,16H,4-6,9H2,1-3H3
InChIKeyWKCAMUWQNAOKNH-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.53
Rot. Bonds8

About 1-(3-bromo-4-methoxyphenyl)-N-ethyl-4-methoxybutan-1-amine

1-(3-bromo-4-methoxyphenyl)-N-ethyl-4-methoxybutan-1-amine (PubChem CID 105054751) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-N-ethyl-4-methoxybutan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-N-ethyl-4-methoxybutan-1-amine
PubChem CID105054751
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC Name1-(3-bromo-4-methoxyphenyl)-N-ethyl-4-methoxybutan-1-amine
SMILESCCNC(CCCOC)c1ccc(OC)c(Br)c1
InChIInChI=1S/C14H22BrNO2/c1-4-16-13(6-5-9-17-2)11-7-8-14(18-3)12(15)10-11/h7-8,10,13,16H,4-6,9H2,1-3H3
InChIKeyWKCAMUWQNAOKNH-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
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

1-(3,4-dimethoxyphenyl)-4-ethoxy-N-ethylbutan-1-amine
CID 105141191
1-(3-bromo-4-methoxyphenyl)-N-propylheptan-1-amine
CID 114752425
1-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-ethylpropan-1-amine
CID 104658275
(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
1-(3-bromo-4-methoxyphenyl)-N-ethyl-3-methylidenepentan-1-amine
CID 105005702
1-(3-bromo-4-methoxyphenyl)-2-(3-bromophenyl)-N-ethylethanamine
CID 63509459
1-(3-chloro-4-methoxyphenyl)-N-ethylpentan-1-amine
CID 43488519
1-(3-bromo-4-methoxyphenyl)-2-(3-ethoxycyclobutyl)-N-ethylethanamine
CID 103162864
1-(3-bromo-4-methoxyphenyl)-N-ethyl-2-(1-methoxycyclobutyl)ethanamine
CID 103556204
N-ethyl-4-methoxy-1-(5-methylfuran-3-yl)butan-1-amine
CID 105055011
1-(3,5-difluorophenyl)-N-ethyl-4-methoxybutan-1-amine
CID 62605745
N-[(3-bromo-4-methoxyphenyl)-(3,4-dimethylphenyl)methyl]ethanamine
CID 43487806

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-ethyl-4-methoxybutan-1-amine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-ethyl-4-methoxybutan-1-amine (CID 105054751) is 1-(3-bromo-4-methoxyphenyl)-N-ethyl-4-methoxybutan-1-amine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-N-ethyl-4-methoxybutan-1-amine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-N-ethyl-4-methoxybutan-1-amine is CCNC(CCCOC)c1ccc(OC)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-N-ethyl-4-methoxybutan-1-amine?
The InChIKey is WKCAMUWQNAOKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-4-16-13(6-5-9-17-2)11-7-8-14(18-3)12(15)10-11/h7-8,10,13,16H,4-6,9H2,1-3H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-N-ethyl-4-methoxybutan-1-amine?
1-(3-bromo-4-methoxyphenyl)-N-ethyl-4-methoxybutan-1-amine has a molecular weight of 316.24 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-N-ethyl-4-methoxybutan-1-amine is sourced from PubChem (CID 105054751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).