N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]-2-methylbut-3-yn-2-amine

C16H21F2NO — CID 63999943

IUPACN-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]-2-methylbut-3-yn-2-amine
SMILESC#CC(C)(C)NC(C)CCc1ccc(OC(F)F)cc1
InChIInChI=1S/C16H21F2NO/c1-5-16(3,4)19-12(2)6-7-13-8-10-14(11-9-13)20-15(17)18/h1,8-12,15,19H,6-7H2,2-4H3
InChIKeyMBHGVDGNIKZBJA-UHFFFAOYSA-N
MW281.35 g/mol
LogP3.61
Rot. Bonds7

About N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]-2-methylbut-3-yn-2-amine

N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]-2-methylbut-3-yn-2-amine (PubChem CID 63999943) has the molecular formula C16H21F2NO and a molecular weight of 281.35 g/mol. Its IUPAC name is N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]-2-methylbut-3-yn-2-amine.

Molecular Properties

Compound NameN-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]-2-methylbut-3-yn-2-amine
PubChem CID63999943
Molecular FormulaC16H21F2NO
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC NameN-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]-2-methylbut-3-yn-2-amine
SMILESC#CC(C)(C)NC(C)CCc1ccc(OC(F)F)cc1
InChIInChI=1S/C16H21F2NO/c1-5-16(3,4)19-12(2)6-7-13-8-10-14(11-9-13)20-15(17)18/h1,8-12,15,19H,6-7H2,2-4H3
InChIKeyMBHGVDGNIKZBJA-UHFFFAOYSA-N
XLogP3.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethyl)butan-2-amine
CID 43185229
N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]hex-1-yn-3-amine
CID 106226696
N-but-2-ynyl-4-[4-(difluoromethoxy)phenyl]butan-2-amine
CID 115896886
(2R)-2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]propan-1-ol
CID 114987010
4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethoxy)butan-2-amine
CID 82711474
4-[4-(difluoromethoxy)phenyl]-N-(2-prop-2-ynylsulfanylethyl)butan-2-amine
CID 103902504
N'-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]propane-1,3-diamine
CID 60889875
2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]acetic acid
CID 43247467
N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]cyclopent-3-en-1-amine
CID 115728460
4-[3-[[4-(difluoromethoxy)phenyl]methylamino]butyl]phenol
CID 119122210
4-[[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]methyl]benzoic acid
CID 122036120
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-methylpropan-2-amine
CID 64866431

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]-2-methylbut-3-yn-2-amine?
The IUPAC name of N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]-2-methylbut-3-yn-2-amine (CID 63999943) is N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]-2-methylbut-3-yn-2-amine.
What is the SMILES notation for N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]-2-methylbut-3-yn-2-amine?
The canonical SMILES for N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]-2-methylbut-3-yn-2-amine is C#CC(C)(C)NC(C)CCc1ccc(OC(F)F)cc1.
What is the InChIKey of N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]-2-methylbut-3-yn-2-amine?
The InChIKey is MBHGVDGNIKZBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO/c1-5-16(3,4)19-12(2)6-7-13-8-10-14(11-9-13)20-15(17)18/h1,8-12,15,19H,6-7H2,2-4H3.
What are the key properties of N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]-2-methylbut-3-yn-2-amine?
N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]-2-methylbut-3-yn-2-amine has a molecular weight of 281.35 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]-2-methylbut-3-yn-2-amine is sourced from PubChem (CID 63999943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).