1-[5-bromo-2-(2-ethylhexoxy)phenyl]butan-2-amine

C18H30BrNO — CID 63420992

IUPAC1-[5-bromo-2-(2-ethylhexoxy)phenyl]butan-2-amine
SMILESCCCCC(CC)COc1ccc(Br)cc1CC(N)CC
InChIInChI=1S/C18H30BrNO/c1-4-7-8-14(5-2)13-21-18-10-9-16(19)11-15(18)12-17(20)6-3/h9-11,14,17H,4-8,12-13,20H2,1-3H3
InChIKeyQDOCMXYIYMYPDC-UHFFFAOYSA-N
MW356.35 g/mol
LogP5.32
Rot. Bonds10

About 1-[5-bromo-2-(2-ethylhexoxy)phenyl]butan-2-amine

1-[5-bromo-2-(2-ethylhexoxy)phenyl]butan-2-amine (PubChem CID 63420992) has the molecular formula C18H30BrNO and a molecular weight of 356.35 g/mol. Its IUPAC name is 1-[5-bromo-2-(2-ethylhexoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[5-bromo-2-(2-ethylhexoxy)phenyl]butan-2-amine
PubChem CID63420992
Molecular FormulaC18H30BrNO
Molecular Weight356.35 g/mol
Exact Mass355.15
IUPAC Name1-[5-bromo-2-(2-ethylhexoxy)phenyl]butan-2-amine
SMILESCCCCC(CC)COc1ccc(Br)cc1CC(N)CC
InChIInChI=1S/C18H30BrNO/c1-4-7-8-14(5-2)13-21-18-10-9-16(19)11-15(18)12-17(20)6-3/h9-11,14,17H,4-8,12-13,20H2,1-3H3
InChIKeyQDOCMXYIYMYPDC-UHFFFAOYSA-N
XLogP5.32
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.35
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[5-bromo-2-(2-ethylhexoxy)phenyl]butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-bromo-2-pentoxyphenyl)butan-2-amine
CID 55197493
1-(5-bromo-2-hexoxyphenyl)butan-2-amine
CID 63421563
4-bromo-2-[5-bromo-2-(2-ethylhexoxy)phenyl]-1-(2-ethylhexoxy)benzene
CID 169014033
5-bromo-2-(2-ethylhexoxy)benzenecarbothioamide
CID 83144919
1-[5-bromo-2-(2-ethylhexoxy)phenyl]ethanone
CID 63530428
1-[3-(2-ethylhexoxy)-6-methyl-2-pyridinyl]butan-2-amine
CID 79165128
1,2-dibromo-4,5-bis(2-ethylhexoxy)benzene
CID 71351015
1-(5-bromo-2-pent-3-ynoxyphenyl)butan-2-amine
CID 104807733
1-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]butan-2-amine
CID 63421165
5-bromo-2-(2-ethylbutoxy)aniline
CID 82926575
1-(5-bromo-2-octoxyphenyl)propan-2-amine
CID 63421163
4-bromo-2-(2-ethylhexoxy)benzenecarboximidamide
CID 114904815

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(2-ethylhexoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[5-bromo-2-(2-ethylhexoxy)phenyl]butan-2-amine (CID 63420992) is 1-[5-bromo-2-(2-ethylhexoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[5-bromo-2-(2-ethylhexoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[5-bromo-2-(2-ethylhexoxy)phenyl]butan-2-amine is CCCCC(CC)COc1ccc(Br)cc1CC(N)CC.
What is the InChIKey of 1-[5-bromo-2-(2-ethylhexoxy)phenyl]butan-2-amine?
The InChIKey is QDOCMXYIYMYPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrNO/c1-4-7-8-14(5-2)13-21-18-10-9-16(19)11-15(18)12-17(20)6-3/h9-11,14,17H,4-8,12-13,20H2,1-3H3.
What are the key properties of 1-[5-bromo-2-(2-ethylhexoxy)phenyl]butan-2-amine?
1-[5-bromo-2-(2-ethylhexoxy)phenyl]butan-2-amine has a molecular weight of 356.35 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(2-ethylhexoxy)phenyl]butan-2-amine is sourced from PubChem (CID 63420992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).