3-[[4-(diethylamino)-3-fluorophenyl]methylamino]-3-methylbutan-1-ol

C16H27FN2O — CID 111469072

IUPAC3-[[4-(diethylamino)-3-fluorophenyl]methylamino]-3-methylbutan-1-ol
SMILESCCN(CC)c1ccc(CNC(C)(C)CCO)cc1F
InChIInChI=1S/C16H27FN2O/c1-5-19(6-2)15-8-7-13(11-14(15)17)12-18-16(3,4)9-10-20/h7-8,11,18,20H,5-6,9-10,12H2,1-4H3
InChIKeySONDHNNDPQGWTK-UHFFFAOYSA-N
MW282.40 g/mol
LogP2.92
Rot. Bonds8

About 3-[[4-(diethylamino)-3-fluorophenyl]methylamino]-3-methylbutan-1-ol

3-[[4-(diethylamino)-3-fluorophenyl]methylamino]-3-methylbutan-1-ol (PubChem CID 111469072) has the molecular formula C16H27FN2O and a molecular weight of 282.40 g/mol. Its IUPAC name is 3-[[4-(diethylamino)-3-fluorophenyl]methylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name3-[[4-(diethylamino)-3-fluorophenyl]methylamino]-3-methylbutan-1-ol
PubChem CID111469072
Molecular FormulaC16H27FN2O
Molecular Weight282.40 g/mol
Exact Mass282.21
IUPAC Name3-[[4-(diethylamino)-3-fluorophenyl]methylamino]-3-methylbutan-1-ol
SMILESCCN(CC)c1ccc(CNC(C)(C)CCO)cc1F
InChIInChI=1S/C16H27FN2O/c1-5-19(6-2)15-8-7-13(11-14(15)17)12-18-16(3,4)9-10-20/h7-8,11,18,20H,5-6,9-10,12H2,1-4H3
InChIKeySONDHNNDPQGWTK-UHFFFAOYSA-N
XLogP2.92
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

3-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 115702691
3-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 111469040
2-[N-ethyl-2-fluoro-4-(methylaminomethyl)anilino]ethanol
CID 60980506
N-butyl-4-[(tert-butylamino)methyl]-N-ethyl-2-fluoroaniline
CID 63550946
4-[(tert-butylamino)methyl]-2-fluoro-N,N-dipropylaniline
CID 63551322
4-[(tert-butylamino)methyl]-N-ethyl-2-fluoro-N-(2-methylbutyl)aniline
CID 79481530
1-[[4-(diethylamino)-3-fluorophenyl]methylamino]propan-2-ol
CID 111440118
2-[N-ethyl-2-fluoro-4-(hydroxymethyl)anilino]ethanol
CID 60981186
N-ethyl-4-(ethylaminomethyl)-2-fluoro-N-propylaniline
CID 43281781
3-methyl-3-[(4-propylphenyl)methylamino]butan-1-ol
CID 115134045
3-methyl-3-(naphthalen-2-ylmethylamino)butan-1-ol
CID 111469119
2-[N-ethyl-2-fluoro-4-[(2-methoxyethylamino)methyl]anilino]ethanol
CID 63058478

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(diethylamino)-3-fluorophenyl]methylamino]-3-methylbutan-1-ol?
The IUPAC name of 3-[[4-(diethylamino)-3-fluorophenyl]methylamino]-3-methylbutan-1-ol (CID 111469072) is 3-[[4-(diethylamino)-3-fluorophenyl]methylamino]-3-methylbutan-1-ol.
What is the SMILES notation for 3-[[4-(diethylamino)-3-fluorophenyl]methylamino]-3-methylbutan-1-ol?
The canonical SMILES for 3-[[4-(diethylamino)-3-fluorophenyl]methylamino]-3-methylbutan-1-ol is CCN(CC)c1ccc(CNC(C)(C)CCO)cc1F.
What is the InChIKey of 3-[[4-(diethylamino)-3-fluorophenyl]methylamino]-3-methylbutan-1-ol?
The InChIKey is SONDHNNDPQGWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN2O/c1-5-19(6-2)15-8-7-13(11-14(15)17)12-18-16(3,4)9-10-20/h7-8,11,18,20H,5-6,9-10,12H2,1-4H3.
What are the key properties of 3-[[4-(diethylamino)-3-fluorophenyl]methylamino]-3-methylbutan-1-ol?
3-[[4-(diethylamino)-3-fluorophenyl]methylamino]-3-methylbutan-1-ol has a molecular weight of 282.40 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(diethylamino)-3-fluorophenyl]methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 111469072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).