N,6,6-trimethyl-N-[(2-prop-1-en-2-ylphenyl)methyl]hept-2-en-4-yn-1-amine;hydrochloride

C20H28ClN — CID 73447806

IUPACN,6,6-trimethyl-N-[(2-prop-1-en-2-ylphenyl)methyl]hept-2-en-4-yn-1-amine;hydrochloride
SMILESC=C(C)c1ccccc1CN(C)CC=CC#CC(C)(C)C.Cl
InChIInChI=1S/C20H27N.ClH/c1-17(2)19-13-9-8-12-18(19)16-21(6)15-11-7-10-14-20(3,4)5;/h7-9,11-13H,1,15-16H2,2-6H3;1H
InChIKeyQZGZNQZSATXRDS-UHFFFAOYSA-N
MW317.90 g/mol
LogP5.18
Rot. Bonds5

About N,6,6-trimethyl-N-[(2-prop-1-en-2-ylphenyl)methyl]hept-2-en-4-yn-1-amine;hydrochloride

N,6,6-trimethyl-N-[(2-prop-1-en-2-ylphenyl)methyl]hept-2-en-4-yn-1-amine;hydrochloride (PubChem CID 73447806) has the molecular formula C20H28ClN and a molecular weight of 317.90 g/mol. Its IUPAC name is N,6,6-trimethyl-N-[(2-prop-1-en-2-ylphenyl)methyl]hept-2-en-4-yn-1-amine;hydrochloride.

Molecular Properties

Compound NameN,6,6-trimethyl-N-[(2-prop-1-en-2-ylphenyl)methyl]hept-2-en-4-yn-1-amine;hydrochloride
PubChem CID73447806
Molecular FormulaC20H28ClN
Molecular Weight317.90 g/mol
Exact Mass317.19
IUPAC NameN,6,6-trimethyl-N-[(2-prop-1-en-2-ylphenyl)methyl]hept-2-en-4-yn-1-amine;hydrochloride
SMILESC=C(C)c1ccccc1CN(C)CC=CC#CC(C)(C)C.Cl
InChIInChI=1S/C20H27N.ClH/c1-17(2)19-13-9-8-12-18(19)16-21(6)15-11-7-10-14-20(3,4)5;/h7-9,11-13H,1,15-16H2,2-6H3;1H
InChIKeyQZGZNQZSATXRDS-UHFFFAOYSA-N
XLogP5.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.90
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,6,6-trimethyl-N-[(2-prop-1-en-2-ylphenyl)methyl]hept-2-en-4-yn-1-amine;hydrochloride?
The IUPAC name of N,6,6-trimethyl-N-[(2-prop-1-en-2-ylphenyl)methyl]hept-2-en-4-yn-1-amine;hydrochloride (CID 73447806) is N,6,6-trimethyl-N-[(2-prop-1-en-2-ylphenyl)methyl]hept-2-en-4-yn-1-amine;hydrochloride.
What is the SMILES notation for N,6,6-trimethyl-N-[(2-prop-1-en-2-ylphenyl)methyl]hept-2-en-4-yn-1-amine;hydrochloride?
The canonical SMILES for N,6,6-trimethyl-N-[(2-prop-1-en-2-ylphenyl)methyl]hept-2-en-4-yn-1-amine;hydrochloride is C=C(C)c1ccccc1CN(C)CC=CC#CC(C)(C)C.Cl.
What is the InChIKey of N,6,6-trimethyl-N-[(2-prop-1-en-2-ylphenyl)methyl]hept-2-en-4-yn-1-amine;hydrochloride?
The InChIKey is QZGZNQZSATXRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N.ClH/c1-17(2)19-13-9-8-12-18(19)16-21(6)15-11-7-10-14-20(3,4)5;/h7-9,11-13H,1,15-16H2,2-6H3;1H.
What are the key properties of N,6,6-trimethyl-N-[(2-prop-1-en-2-ylphenyl)methyl]hept-2-en-4-yn-1-amine;hydrochloride?
N,6,6-trimethyl-N-[(2-prop-1-en-2-ylphenyl)methyl]hept-2-en-4-yn-1-amine;hydrochloride has a molecular weight of 317.90 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,6,6-trimethyl-N-[(2-prop-1-en-2-ylphenyl)methyl]hept-2-en-4-yn-1-amine;hydrochloride is sourced from PubChem (CID 73447806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).