N,N-diethyl-1-phenylhex-5-en-1-yn-3-amine

C16H21N — CID 4266736

IUPACN,N-diethyl-1-phenylhex-5-en-1-yn-3-amine
SMILESC=CCC(C#Cc1ccccc1)N(CC)CC
InChIInChI=1S/C16H21N/c1-4-10-16(17(5-2)6-3)14-13-15-11-8-7-9-12-15/h4,7-9,11-12,16H,1,5-6,10H2,2-3H3
InChIKeySEWGAYWCKNCPNS-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.32
Rot. Bonds5

About N,N-diethyl-1-phenylhex-5-en-1-yn-3-amine

N,N-diethyl-1-phenylhex-5-en-1-yn-3-amine (PubChem CID 4266736) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is N,N-diethyl-1-phenylhex-5-en-1-yn-3-amine.

Molecular Properties

Compound NameN,N-diethyl-1-phenylhex-5-en-1-yn-3-amine
PubChem CID4266736
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC NameN,N-diethyl-1-phenylhex-5-en-1-yn-3-amine
SMILESC=CCC(C#Cc1ccccc1)N(CC)CC
InChIInChI=1S/C16H21N/c1-4-10-16(17(5-2)6-3)14-13-15-11-8-7-9-12-15/h4,7-9,11-12,16H,1,5-6,10H2,2-3H3
InChIKeySEWGAYWCKNCPNS-UHFFFAOYSA-N
XLogP3.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-1,4-diphenylbut-3-yn-2-amine
CID 23239570
N,N-diethyl-4-phenylbut-3-yn-2-amine
CID 3146070
1-phenylhex-5-en-1-yn-3-ylbenzene
CID 11183874
(3S)-N-benzyl-1-phenyl-N-prop-2-enylhept-1-yn-3-amine
CID 15527138
1-phenylhex-5-en-1-yn-3-yl acetate
CID 102073448
N,N-dimethyl-5-phenylpent-1-en-4-yn-3-amine
CID 11206216
N-methyl-1,3-diphenyl-N-prop-2-enylprop-2-yn-1-amine
CID 54579274
[(3R)-3-methoxyoct-7-en-1-ynyl]benzene
CID 135042542
(4,4-dimethyl-3-prop-2-enoxypent-1-ynyl)benzene
CID 10977247
N-(6-bromo-1-phenylhex-1-yn-3-yl)-N-prop-2-enylacetamide
CID 10019775
N-benzyl-1,3-diphenyl-N-prop-2-enylprop-2-yn-1-amine
CID 135025577
N,N,N',N'-tetraethyl-1,2-diphenylethane-1,2-diamine
CID 595707

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-phenylhex-5-en-1-yn-3-amine?
The IUPAC name of N,N-diethyl-1-phenylhex-5-en-1-yn-3-amine (CID 4266736) is N,N-diethyl-1-phenylhex-5-en-1-yn-3-amine.
What is the SMILES notation for N,N-diethyl-1-phenylhex-5-en-1-yn-3-amine?
The canonical SMILES for N,N-diethyl-1-phenylhex-5-en-1-yn-3-amine is C=CCC(C#Cc1ccccc1)N(CC)CC.
What is the InChIKey of N,N-diethyl-1-phenylhex-5-en-1-yn-3-amine?
The InChIKey is SEWGAYWCKNCPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N/c1-4-10-16(17(5-2)6-3)14-13-15-11-8-7-9-12-15/h4,7-9,11-12,16H,1,5-6,10H2,2-3H3.
What are the key properties of N,N-diethyl-1-phenylhex-5-en-1-yn-3-amine?
N,N-diethyl-1-phenylhex-5-en-1-yn-3-amine has a molecular weight of 227.35 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-phenylhex-5-en-1-yn-3-amine is sourced from PubChem (CID 4266736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).