1-(2-bromo-5-methoxyphenyl)-N,3-diethylheptan-1-amine

C18H30BrNO — CID 105102758

IUPAC1-(2-bromo-5-methoxyphenyl)-N,3-diethylheptan-1-amine
SMILESCCCCC(CC)CC(NCC)c1cc(OC)ccc1Br
InChIInChI=1S/C18H30BrNO/c1-5-8-9-14(6-2)12-18(20-7-3)16-13-15(21-4)10-11-17(16)19/h10-11,13-14,18,20H,5-9,12H2,1-4H3
InChIKeyICJKSKCBNZONBX-UHFFFAOYSA-N
MW356.35 g/mol
LogP5.71
Rot. Bonds10

About 1-(2-bromo-5-methoxyphenyl)-N,3-diethylheptan-1-amine

1-(2-bromo-5-methoxyphenyl)-N,3-diethylheptan-1-amine (PubChem CID 105102758) has the molecular formula C18H30BrNO and a molecular weight of 356.35 g/mol. Its IUPAC name is 1-(2-bromo-5-methoxyphenyl)-N,3-diethylheptan-1-amine.

Molecular Properties

Compound Name1-(2-bromo-5-methoxyphenyl)-N,3-diethylheptan-1-amine
PubChem CID105102758
Molecular FormulaC18H30BrNO
Molecular Weight356.35 g/mol
Exact Mass355.15
IUPAC Name1-(2-bromo-5-methoxyphenyl)-N,3-diethylheptan-1-amine
SMILESCCCCC(CC)CC(NCC)c1cc(OC)ccc1Br
InChIInChI=1S/C18H30BrNO/c1-5-8-9-14(6-2)12-18(20-7-3)16-13-15(21-4)10-11-17(16)19/h10-11,13-14,18,20H,5-9,12H2,1-4H3
InChIKeyICJKSKCBNZONBX-UHFFFAOYSA-N
XLogP5.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.35
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N,3-diethyl-1-(2-fluoro-4-methoxyphenyl)heptan-1-amine
CID 81301494
1-(2-bromo-5-methylphenyl)-3-ethyl-N-propylheptan-1-amine
CID 115806096
1-(2-bromo-4-fluorophenyl)-N,3-diethylheptan-1-amine
CID 115806017
1-(2-bromo-5-methoxyphenyl)-N-ethyl-4,4-dimethylpentan-1-amine
CID 105139946
1-(2-bromo-5-fluorophenyl)-3-ethyl-N-propylheptan-1-amine
CID 115806713
N,3-diethyl-1-(2-fluoro-4-methoxyphenyl)pentan-1-amine
CID 82922285
1-(2-bromo-5-methoxyphenyl)-2-ethoxy-N-ethylethanamine
CID 105164999
1-(2-bromo-5-methoxyphenyl)-N-methyldecan-1-amine
CID 105124484
1-(5-bromo-2-fluorophenyl)-N,3-diethylheptan-1-amine
CID 114894944
(1S)-1-(2-bromo-5-methoxyphenyl)pentan-1-amine;hydrochloride
CID 171224414
1-(2-bromo-5-chlorophenyl)-N,3-diethylpentan-1-amine
CID 114027172
1-(2-bromo-5-methoxyphenyl)-2-(2-chlorophenyl)-N-ethylethanamine
CID 63528581

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methoxyphenyl)-N,3-diethylheptan-1-amine?
The IUPAC name of 1-(2-bromo-5-methoxyphenyl)-N,3-diethylheptan-1-amine (CID 105102758) is 1-(2-bromo-5-methoxyphenyl)-N,3-diethylheptan-1-amine.
What is the SMILES notation for 1-(2-bromo-5-methoxyphenyl)-N,3-diethylheptan-1-amine?
The canonical SMILES for 1-(2-bromo-5-methoxyphenyl)-N,3-diethylheptan-1-amine is CCCCC(CC)CC(NCC)c1cc(OC)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-methoxyphenyl)-N,3-diethylheptan-1-amine?
The InChIKey is ICJKSKCBNZONBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrNO/c1-5-8-9-14(6-2)12-18(20-7-3)16-13-15(21-4)10-11-17(16)19/h10-11,13-14,18,20H,5-9,12H2,1-4H3.
What are the key properties of 1-(2-bromo-5-methoxyphenyl)-N,3-diethylheptan-1-amine?
1-(2-bromo-5-methoxyphenyl)-N,3-diethylheptan-1-amine has a molecular weight of 356.35 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methoxyphenyl)-N,3-diethylheptan-1-amine is sourced from PubChem (CID 105102758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).