1-(4-bromo-2-chlorophenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine

C16H25BrClNO — CID 116725530

IUPAC1-(4-bromo-2-chlorophenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine
SMILESCCOC(C(Cc1ccc(Br)cc1Cl)NC)C(C)(C)C
InChIInChI=1S/C16H25BrClNO/c1-6-20-15(16(2,3)4)14(19-5)9-11-7-8-12(17)10-13(11)18/h7-8,10,14-15,19H,6,9H2,1-5H3
InChIKeyZYVDMXGYDITCMW-UHFFFAOYSA-N
MW362.74 g/mol
LogP4.68
Rot. Bonds6

About 1-(4-bromo-2-chlorophenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine

1-(4-bromo-2-chlorophenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine (PubChem CID 116725530) has the molecular formula C16H25BrClNO and a molecular weight of 362.74 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine
PubChem CID116725530
Molecular FormulaC16H25BrClNO
Molecular Weight362.74 g/mol
Exact Mass361.08
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine
SMILESCCOC(C(Cc1ccc(Br)cc1Cl)NC)C(C)(C)C
InChIInChI=1S/C16H25BrClNO/c1-6-20-15(16(2,3)4)14(19-5)9-11-7-8-12(17)10-13(11)18/h7-8,10,14-15,19H,6,9H2,1-5H3
InChIKeyZYVDMXGYDITCMW-UHFFFAOYSA-N
XLogP4.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.74
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chloro-4-methylphenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine
CID 106868825
1-(4-bromo-2-chlorophenyl)-N-ethyl-3-methoxy-4,4-dimethylpentan-2-amine
CID 116724731
1-(2-bromophenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine
CID 116725632
1-(5-bromo-3-pyridinyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine
CID 116725685
1-(3-chlorophenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine
CID 116725602
1-(4-bromo-2-chlorophenyl)-3-ethoxy-N-ethylhexan-2-amine
CID 116718017
1-(5-bromo-2-fluorophenyl)-3-ethoxy-N-ethyl-4,4-dimethylpentan-2-amine
CID 116725728
1-(4-bromo-2-chlorophenyl)-3-ethyl-3-methoxy-N-methylpentan-2-amine
CID 116760754
1-(4-bromo-2-chlorophenyl)-3,3-dimethyl-N-propylbutan-2-amine
CID 113471252
1-(3-bromo-4-methoxyphenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine
CID 116725554
3-ethoxy-1-(2-fluoro-3-methoxyphenyl)-N,4,4-trimethylpentan-2-amine
CID 116725535
1-(4-bromo-2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxy]-N-propylpropan-2-amine
CID 105181776

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine (CID 116725530) is 1-(4-bromo-2-chlorophenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine is CCOC(C(Cc1ccc(Br)cc1Cl)NC)C(C)(C)C.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine?
The InChIKey is ZYVDMXGYDITCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrClNO/c1-6-20-15(16(2,3)4)14(19-5)9-11-7-8-12(17)10-13(11)18/h7-8,10,14-15,19H,6,9H2,1-5H3.
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine?
1-(4-bromo-2-chlorophenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine has a molecular weight of 362.74 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine is sourced from PubChem (CID 116725530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).