N-[[4-(difluoromethoxy)phenyl]methyl]-4-methylpent-1-yn-3-amine

C14H17F2NO — CID 114202061

IUPACN-[[4-(difluoromethoxy)phenyl]methyl]-4-methylpent-1-yn-3-amine
SMILESC#CC(NCc1ccc(OC(F)F)cc1)C(C)C
InChIInChI=1S/C14H17F2NO/c1-4-13(10(2)3)17-9-11-5-7-12(8-6-11)18-14(15)16/h1,5-8,10,13-14,17H,9H2,2-3H3
InChIKeyCPXGGPXSFRTKAH-UHFFFAOYSA-N
MW253.29 g/mol
LogP3.04
Rot. Bonds6

About N-[[4-(difluoromethoxy)phenyl]methyl]-4-methylpent-1-yn-3-amine

N-[[4-(difluoromethoxy)phenyl]methyl]-4-methylpent-1-yn-3-amine (PubChem CID 114202061) has the molecular formula C14H17F2NO and a molecular weight of 253.29 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)phenyl]methyl]-4-methylpent-1-yn-3-amine.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)phenyl]methyl]-4-methylpent-1-yn-3-amine
PubChem CID114202061
Molecular FormulaC14H17F2NO
Molecular Weight253.29 g/mol
Exact Mass253.13
IUPAC NameN-[[4-(difluoromethoxy)phenyl]methyl]-4-methylpent-1-yn-3-amine
SMILESC#CC(NCc1ccc(OC(F)F)cc1)C(C)C
InChIInChI=1S/C14H17F2NO/c1-4-13(10(2)3)17-9-11-5-7-12(8-6-11)18-14(15)16/h1,5-8,10,13-14,17H,9H2,2-3H3
InChIKeyCPXGGPXSFRTKAH-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[4-(difluoromethoxy)phenyl]methyl]-4-methylpent-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

N-[[4-(difluoromethoxy)phenyl]methyl]hex-5-yn-3-amine
CID 115654929
N-[[4-(difluoromethoxy)phenyl]methyl]pentan-2-amine
CID 43177714
4-[1-[[4-(difluoromethoxy)phenyl]methylamino]ethyl]phenol
CID 43205404
N-[(4-propan-2-yloxyphenyl)methyl]but-3-yn-2-amine
CID 114415274
4-[3-[[4-(difluoromethoxy)phenyl]methylamino]butyl]phenol
CID 119122210
2-[[4-(difluoromethoxy)phenyl]methylamino]-3-methoxypropan-1-ol
CID 114078765
N-[[4-(difluoromethoxy)phenyl]methyl]-1-piperidin-1-ylpropan-2-amine
CID 43434892
N-[[4-(difluoromethoxy)phenyl]methyl]acetamide
CID 51072984
(2R)-2-amino-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbutanamide
CID 79012907
1-N-[[4-(difluoromethoxy)phenyl]methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 43205421
2-[4-(difluoromethoxy)phenyl]-N-prop-2-ynylacetamide
CID 78808200
4-[[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]methyl]benzoic acid
CID 122036120

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-4-methylpent-1-yn-3-amine?
The IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-4-methylpent-1-yn-3-amine (CID 114202061) is N-[[4-(difluoromethoxy)phenyl]methyl]-4-methylpent-1-yn-3-amine.
What is the SMILES notation for N-[[4-(difluoromethoxy)phenyl]methyl]-4-methylpent-1-yn-3-amine?
The canonical SMILES for N-[[4-(difluoromethoxy)phenyl]methyl]-4-methylpent-1-yn-3-amine is C#CC(NCc1ccc(OC(F)F)cc1)C(C)C.
What is the InChIKey of N-[[4-(difluoromethoxy)phenyl]methyl]-4-methylpent-1-yn-3-amine?
The InChIKey is CPXGGPXSFRTKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO/c1-4-13(10(2)3)17-9-11-5-7-12(8-6-11)18-14(15)16/h1,5-8,10,13-14,17H,9H2,2-3H3.
What are the key properties of N-[[4-(difluoromethoxy)phenyl]methyl]-4-methylpent-1-yn-3-amine?
N-[[4-(difluoromethoxy)phenyl]methyl]-4-methylpent-1-yn-3-amine has a molecular weight of 253.29 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)phenyl]methyl]-4-methylpent-1-yn-3-amine is sourced from PubChem (CID 114202061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).