N,N-dimethyl-5-phenylpent-1-en-4-yn-3-amine

C13H15N — CID 11206216

IUPACN,N-dimethyl-5-phenylpent-1-en-4-yn-3-amine
SMILESC=CC(C#Cc1ccccc1)N(C)C
InChIInChI=1S/C13H15N/c1-4-13(14(2)3)11-10-12-8-6-5-7-9-12/h4-9,13H,1H2,2-3H3
InChIKeyNELDPYVJFQLBSB-UHFFFAOYSA-N
MW185.27 g/mol
LogP2.15
Rot. Bonds2

About N,N-dimethyl-5-phenylpent-1-en-4-yn-3-amine

N,N-dimethyl-5-phenylpent-1-en-4-yn-3-amine (PubChem CID 11206216) has the molecular formula C13H15N and a molecular weight of 185.27 g/mol. Its IUPAC name is N,N-dimethyl-5-phenylpent-1-en-4-yn-3-amine.

Molecular Properties

Compound NameN,N-dimethyl-5-phenylpent-1-en-4-yn-3-amine
PubChem CID11206216
Molecular FormulaC13H15N
Molecular Weight185.27 g/mol
Exact Mass185.12
IUPAC NameN,N-dimethyl-5-phenylpent-1-en-4-yn-3-amine
SMILESC=CC(C#Cc1ccccc1)N(C)C
InChIInChI=1S/C13H15N/c1-4-13(14(2)3)11-10-12-8-6-5-7-9-12/h4-9,13H,1H2,2-3H3
InChIKeyNELDPYVJFQLBSB-UHFFFAOYSA-N
XLogP2.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.15
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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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-phenylpent-1-en-4-yn-3-amine?
The IUPAC name of N,N-dimethyl-5-phenylpent-1-en-4-yn-3-amine (CID 11206216) is N,N-dimethyl-5-phenylpent-1-en-4-yn-3-amine.
What is the SMILES notation for N,N-dimethyl-5-phenylpent-1-en-4-yn-3-amine?
The canonical SMILES for N,N-dimethyl-5-phenylpent-1-en-4-yn-3-amine is C=CC(C#Cc1ccccc1)N(C)C.
What is the InChIKey of N,N-dimethyl-5-phenylpent-1-en-4-yn-3-amine?
The InChIKey is NELDPYVJFQLBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N/c1-4-13(14(2)3)11-10-12-8-6-5-7-9-12/h4-9,13H,1H2,2-3H3.
What are the key properties of N,N-dimethyl-5-phenylpent-1-en-4-yn-3-amine?
N,N-dimethyl-5-phenylpent-1-en-4-yn-3-amine has a molecular weight of 185.27 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-phenylpent-1-en-4-yn-3-amine is sourced from PubChem (CID 11206216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).