N-[1-[2-(difluoromethoxy)phenyl]ethyl]pent-1-yn-3-amine

C14H17F2NO — CID 106225024

IUPACN-[1-[2-(difluoromethoxy)phenyl]ethyl]pent-1-yn-3-amine
SMILESC#CC(CC)NC(C)c1ccccc1OC(F)F
InChIInChI=1S/C14H17F2NO/c1-4-11(5-2)17-10(3)12-8-6-7-9-13(12)18-14(15)16/h1,6-11,14,17H,5H2,2-3H3
InChIKeyRRPDIKIESRQQEF-UHFFFAOYSA-N
MW253.29 g/mol
LogP3.35
Rot. Bonds6

About N-[1-[2-(difluoromethoxy)phenyl]ethyl]pent-1-yn-3-amine

N-[1-[2-(difluoromethoxy)phenyl]ethyl]pent-1-yn-3-amine (PubChem CID 106225024) has the molecular formula C14H17F2NO and a molecular weight of 253.29 g/mol. Its IUPAC name is N-[1-[2-(difluoromethoxy)phenyl]ethyl]pent-1-yn-3-amine.

Molecular Properties

Compound NameN-[1-[2-(difluoromethoxy)phenyl]ethyl]pent-1-yn-3-amine
PubChem CID106225024
Molecular FormulaC14H17F2NO
Molecular Weight253.29 g/mol
Exact Mass253.13
IUPAC NameN-[1-[2-(difluoromethoxy)phenyl]ethyl]pent-1-yn-3-amine
SMILESC#CC(CC)NC(C)c1ccccc1OC(F)F
InChIInChI=1S/C14H17F2NO/c1-4-11(5-2)17-10(3)12-8-6-7-9-13(12)18-14(15)16/h1,6-11,14,17H,5H2,2-3H3
InChIKeyRRPDIKIESRQQEF-UHFFFAOYSA-N
XLogP3.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[1-[2-(difluoromethoxy)phenyl]ethyl]pent-1-yn-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[2-(difluoromethoxy)phenyl]ethylamino]butan-1-ol
CID 43207134
N-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-methylpentan-3-amine
CID 43787074
N-[(1R)-1-(2-bromophenyl)ethyl]pent-1-yn-3-amine
CID 104865346
N-[1-(2-ethoxyphenyl)ethyl]hex-1-yn-3-amine
CID 106226015
2-[1-[2-(difluoromethoxy)phenyl]ethylamino]butanoic acid
CID 115352797
methyl 2-[1-[2-(difluoromethoxy)phenyl]ethylamino]butanoate
CID 115352796
2-N-[1-[2-(difluoromethoxy)phenyl]ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 61476075
N-[1-(2-ethoxyphenyl)ethyl]but-3-yn-2-amine
CID 114414920
(1S)-1-[2-(difluoromethoxy)phenyl]propan-1-ol
CID 78930737
(1S)-1-[2-(difluoromethoxy)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171230995
1-[1-[2-(difluoromethoxy)phenyl]ethylamino]propan-2-ol
CID 43499370
1-[2-(difluoromethoxy)phenyl]prop-2-ynylhydrazine
CID 105315471

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(difluoromethoxy)phenyl]ethyl]pent-1-yn-3-amine?
The IUPAC name of N-[1-[2-(difluoromethoxy)phenyl]ethyl]pent-1-yn-3-amine (CID 106225024) is N-[1-[2-(difluoromethoxy)phenyl]ethyl]pent-1-yn-3-amine.
What is the SMILES notation for N-[1-[2-(difluoromethoxy)phenyl]ethyl]pent-1-yn-3-amine?
The canonical SMILES for N-[1-[2-(difluoromethoxy)phenyl]ethyl]pent-1-yn-3-amine is C#CC(CC)NC(C)c1ccccc1OC(F)F.
What is the InChIKey of N-[1-[2-(difluoromethoxy)phenyl]ethyl]pent-1-yn-3-amine?
The InChIKey is RRPDIKIESRQQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO/c1-4-11(5-2)17-10(3)12-8-6-7-9-13(12)18-14(15)16/h1,6-11,14,17H,5H2,2-3H3.
What are the key properties of N-[1-[2-(difluoromethoxy)phenyl]ethyl]pent-1-yn-3-amine?
N-[1-[2-(difluoromethoxy)phenyl]ethyl]pent-1-yn-3-amine has a molecular weight of 253.29 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(difluoromethoxy)phenyl]ethyl]pent-1-yn-3-amine is sourced from PubChem (CID 106225024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).