N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-2-amine

C16H21F2NO — CID 104805339

IUPACN-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-2-amine
SMILESCC#CCCOc1c(F)cc(CNC(C)(C)C)cc1F
InChIInChI=1S/C16H21F2NO/c1-5-6-7-8-20-15-13(17)9-12(10-14(15)18)11-19-16(2,3)4/h9-10,19H,7-8,11H2,1-4H3
InChIKeyACBLPGVSSKNSJN-UHFFFAOYSA-N
MW281.35 g/mol
LogP3.65
Rot. Bonds5

About N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-2-amine

N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-2-amine (PubChem CID 104805339) has the molecular formula C16H21F2NO and a molecular weight of 281.35 g/mol. Its IUPAC name is N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-2-amine
PubChem CID104805339
Molecular FormulaC16H21F2NO
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC NameN-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-2-amine
SMILESCC#CCCOc1c(F)cc(CNC(C)(C)C)cc1F
InChIInChI=1S/C16H21F2NO/c1-5-6-7-8-20-15-13(17)9-12(10-14(15)18)11-19-16(2,3)4/h9-10,19H,7-8,11H2,1-4H3
InChIKeyACBLPGVSSKNSJN-UHFFFAOYSA-N
XLogP3.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(3-Fluoro-4-octyloxy-benzylamino)-propyl]-phosphonic acid
CID 10193915
N-(4-methoxybenzyl)cyclohexanamine
CID 274796
1-[(4-Ethoxyphenyl)methyl]piperazine
CID 796533
2-(4-fluorophenyl)-~{N}-[(4-phenoxyphenyl)methyl]ethanamine
CID 138756786
(4-Fluorobenzyl)[3-(4-methoxyphenyl)-1-methylpropyl]amine
CID 2846620
Benzenemethanamine, N-ethyl-4-methoxy-
CID 296018
Benzenemethanamine, 4-methoxy-N-propyl-
CID 485408
Ethyl((4-methoxyphenyl)methyl)amine hydrochloride
CID 458501
Methyl({[4-(trifluoromethoxy)phenyl]methyl})amine
CID 16776268
(2-Cyclopentylidene-2-fluoroethyl)[(4-methoxyphenyl)methyl]amine
CID 23646082
(2-Cyclohexylidene-2-fluoroethyl)[(4-methoxyphenyl)methyl]amine
CID 23646092
2,2-dimethyl-N-[(4-propan-2-yloxyphenyl)methyl]oxan-4-amine
CID 653356

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-2-amine (CID 104805339) is N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-2-amine is CC#CCCOc1c(F)cc(CNC(C)(C)C)cc1F.
What is the InChIKey of N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-2-amine?
The InChIKey is ACBLPGVSSKNSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO/c1-5-6-7-8-20-15-13(17)9-12(10-14(15)18)11-19-16(2,3)4/h9-10,19H,7-8,11H2,1-4H3.
What are the key properties of N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-2-amine?
N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-2-amine has a molecular weight of 281.35 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 104805339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).