N-hex-5-ynyl-3,3-dimethyl-1-phenylbutan-1-amine

C18H27N — CID 106209698

IUPACN-hex-5-ynyl-3,3-dimethyl-1-phenylbutan-1-amine
SMILESC#CCCCCNC(CC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H27N/c1-5-6-7-11-14-19-17(15-18(2,3)4)16-12-9-8-10-13-16/h1,8-10,12-13,17,19H,6-7,11,14-15H2,2-4H3
InChIKeyOENOWQYBYYKTND-UHFFFAOYSA-N
MW257.42 g/mol
LogP4.56
Rot. Bonds7

About N-hex-5-ynyl-3,3-dimethyl-1-phenylbutan-1-amine

N-hex-5-ynyl-3,3-dimethyl-1-phenylbutan-1-amine (PubChem CID 106209698) has the molecular formula C18H27N and a molecular weight of 257.42 g/mol. Its IUPAC name is N-hex-5-ynyl-3,3-dimethyl-1-phenylbutan-1-amine.

Molecular Properties

Compound NameN-hex-5-ynyl-3,3-dimethyl-1-phenylbutan-1-amine
PubChem CID106209698
Molecular FormulaC18H27N
Molecular Weight257.42 g/mol
Exact Mass257.21
IUPAC NameN-hex-5-ynyl-3,3-dimethyl-1-phenylbutan-1-amine
SMILESC#CCCCCNC(CC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H27N/c1-5-6-7-11-14-19-17(15-18(2,3)4)16-12-9-8-10-13-16/h1,8-10,12-13,17,19H,6-7,11,14-15H2,2-4H3
InChIKeyOENOWQYBYYKTND-UHFFFAOYSA-N
XLogP4.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-hex-5-ynyl-3,3-dimethyl-1-phenylbutan-1-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-(2-methoxy-1-phenylethyl)hex-5-yn-1-amine
CID 106209643
3,3-dimethyl-N-[3-(2-methylpropoxy)propyl]-1-phenylbutan-1-amine
CID 43770151
N-(1-phenylpropyl)but-3-yn-1-amine
CID 63654885
3,3-dimethyl-1-phenyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine
CID 106427012
N-[(1R)-1-(3-chlorophenyl)propyl]hex-5-yn-1-amine
CID 99780755
N'-hydroxy-3-(pent-4-ynylamino)-3-phenylpropanimidamide
CID 106222316
3,3,3-trifluoro-1-phenyl-N-prop-2-ynylpropan-1-amine
CID 43755356
N-[1-(4-tert-butylphenyl)ethyl]hex-5-yn-1-amine
CID 106209655
N-[(2-chlorophenyl)methyl]-3,3-dimethyl-1-phenylbutan-1-amine
CID 43740426
3-[(3,3-dimethyl-1-phenylbutyl)amino]-2-methylpropanenitrile
CID 62648165
N-hex-5-ynylaniline
CID 166956597
3,3-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-phenylbutan-1-amine
CID 63332637

Frequently Asked Questions

What is the IUPAC name of N-hex-5-ynyl-3,3-dimethyl-1-phenylbutan-1-amine?
The IUPAC name of N-hex-5-ynyl-3,3-dimethyl-1-phenylbutan-1-amine (CID 106209698) is N-hex-5-ynyl-3,3-dimethyl-1-phenylbutan-1-amine.
What is the SMILES notation for N-hex-5-ynyl-3,3-dimethyl-1-phenylbutan-1-amine?
The canonical SMILES for N-hex-5-ynyl-3,3-dimethyl-1-phenylbutan-1-amine is C#CCCCCNC(CC(C)(C)C)c1ccccc1.
What is the InChIKey of N-hex-5-ynyl-3,3-dimethyl-1-phenylbutan-1-amine?
The InChIKey is OENOWQYBYYKTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N/c1-5-6-7-11-14-19-17(15-18(2,3)4)16-12-9-8-10-13-16/h1,8-10,12-13,17,19H,6-7,11,14-15H2,2-4H3.
What are the key properties of N-hex-5-ynyl-3,3-dimethyl-1-phenylbutan-1-amine?
N-hex-5-ynyl-3,3-dimethyl-1-phenylbutan-1-amine has a molecular weight of 257.42 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-5-ynyl-3,3-dimethyl-1-phenylbutan-1-amine is sourced from PubChem (CID 106209698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).