1-(3-bromo-4-methylanilino)-3-(4-methylpentoxy)propan-2-ol

C16H26BrNO2 — CID 63333784

IUPAC1-(3-bromo-4-methylanilino)-3-(4-methylpentoxy)propan-2-ol
SMILESCc1ccc(NCC(O)COCCCC(C)C)cc1Br
InChIInChI=1S/C16H26BrNO2/c1-12(2)5-4-8-20-11-15(19)10-18-14-7-6-13(3)16(17)9-14/h6-7,9,12,15,18-19H,4-5,8,10-11H2,1-3H3
InChIKeyYDJMNXMLVCLIRW-UHFFFAOYSA-N
MW344.29 g/mol
LogP3.98
Rot. Bonds9

About 1-(3-bromo-4-methylanilino)-3-(4-methylpentoxy)propan-2-ol

1-(3-bromo-4-methylanilino)-3-(4-methylpentoxy)propan-2-ol (PubChem CID 63333784) has the molecular formula C16H26BrNO2 and a molecular weight of 344.29 g/mol. Its IUPAC name is 1-(3-bromo-4-methylanilino)-3-(4-methylpentoxy)propan-2-ol.

Molecular Properties

Compound Name1-(3-bromo-4-methylanilino)-3-(4-methylpentoxy)propan-2-ol
PubChem CID63333784
Molecular FormulaC16H26BrNO2
Molecular Weight344.29 g/mol
Exact Mass343.11
IUPAC Name1-(3-bromo-4-methylanilino)-3-(4-methylpentoxy)propan-2-ol
SMILESCc1ccc(NCC(O)COCCCC(C)C)cc1Br
InChIInChI=1S/C16H26BrNO2/c1-12(2)5-4-8-20-11-15(19)10-18-14-7-6-13(3)16(17)9-14/h6-7,9,12,15,18-19H,4-5,8,10-11H2,1-3H3
InChIKeyYDJMNXMLVCLIRW-UHFFFAOYSA-N
XLogP3.98
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 53.98
H-Bond Donors ≤ 52
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-bromo-4-methylanilino)-3-(2-methylpropoxy)propan-2-ol
CID 55200784
1-(3,4-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60898960
1-(3-bromo-4-methylanilino)-3-(cyclopropylmethoxy)propan-2-ol
CID 55200974
1-(3-fluoro-5-methylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 79055009
1-(4-bromo-3-methylanilino)-3-butoxypropan-2-ol
CID 107262463
1-(4-fluoro-3-methoxyanilino)-3-(4-methylpentoxy)propan-2-ol
CID 114839425
1-(4-ethylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60900494
1-(4-methylpentoxy)-3-(3-propan-2-ylanilino)propan-2-ol
CID 60901755
1-(3-ethylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60900514
1-(5-fluoro-2-methylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60902028
1-(2,4-dimethylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60902815
1-(3-bromo-4-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 63334174

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylanilino)-3-(4-methylpentoxy)propan-2-ol?
The IUPAC name of 1-(3-bromo-4-methylanilino)-3-(4-methylpentoxy)propan-2-ol (CID 63333784) is 1-(3-bromo-4-methylanilino)-3-(4-methylpentoxy)propan-2-ol.
What is the SMILES notation for 1-(3-bromo-4-methylanilino)-3-(4-methylpentoxy)propan-2-ol?
The canonical SMILES for 1-(3-bromo-4-methylanilino)-3-(4-methylpentoxy)propan-2-ol is Cc1ccc(NCC(O)COCCCC(C)C)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylanilino)-3-(4-methylpentoxy)propan-2-ol?
The InChIKey is YDJMNXMLVCLIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO2/c1-12(2)5-4-8-20-11-15(19)10-18-14-7-6-13(3)16(17)9-14/h6-7,9,12,15,18-19H,4-5,8,10-11H2,1-3H3.
What are the key properties of 1-(3-bromo-4-methylanilino)-3-(4-methylpentoxy)propan-2-ol?
1-(3-bromo-4-methylanilino)-3-(4-methylpentoxy)propan-2-ol has a molecular weight of 344.29 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylanilino)-3-(4-methylpentoxy)propan-2-ol is sourced from PubChem (CID 63333784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).