N,N,2-trimethyl-6,6-diphenylhex-3-yn-2-amine;hydrochloride

C21H26ClN — CID 12004484

IUPACN,N,2-trimethyl-6,6-diphenylhex-3-yn-2-amine;hydrochloride
SMILESCN(C)C(C)(C)C#CCC(c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C21H25N.ClH/c1-21(2,22(3)4)17-11-16-20(18-12-7-5-8-13-18)19-14-9-6-10-15-19;/h5-10,12-15,20H,16H2,1-4H3;1H
InChIKeyKMZKAYYCJBOJMX-UHFFFAOYSA-N
MW327.90 g/mol
LogP4.97
Rot. Bonds4

About N,N,2-trimethyl-6,6-diphenylhex-3-yn-2-amine;hydrochloride

N,N,2-trimethyl-6,6-diphenylhex-3-yn-2-amine;hydrochloride (PubChem CID 12004484) has the molecular formula C21H26ClN and a molecular weight of 327.90 g/mol. Its IUPAC name is N,N,2-trimethyl-6,6-diphenylhex-3-yn-2-amine;hydrochloride.

Molecular Properties

Compound NameN,N,2-trimethyl-6,6-diphenylhex-3-yn-2-amine;hydrochloride
PubChem CID12004484
Molecular FormulaC21H26ClN
Molecular Weight327.90 g/mol
Exact Mass327.18
IUPAC NameN,N,2-trimethyl-6,6-diphenylhex-3-yn-2-amine;hydrochloride
SMILESCN(C)C(C)(C)C#CCC(c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C21H25N.ClH/c1-21(2,22(3)4)17-11-16-20(18-12-7-5-8-13-18)19-14-9-6-10-15-19;/h5-10,12-15,20H,16H2,1-4H3;1H
InChIKeyKMZKAYYCJBOJMX-UHFFFAOYSA-N
XLogP4.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.90
LogP ≤ 54.97
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,N,2-trimethyl-6,6-diphenylhex-3-yn-2-amine;hydrochloride?
The IUPAC name of N,N,2-trimethyl-6,6-diphenylhex-3-yn-2-amine;hydrochloride (CID 12004484) is N,N,2-trimethyl-6,6-diphenylhex-3-yn-2-amine;hydrochloride.
What is the SMILES notation for N,N,2-trimethyl-6,6-diphenylhex-3-yn-2-amine;hydrochloride?
The canonical SMILES for N,N,2-trimethyl-6,6-diphenylhex-3-yn-2-amine;hydrochloride is CN(C)C(C)(C)C#CCC(c1ccccc1)c1ccccc1.Cl.
What is the InChIKey of N,N,2-trimethyl-6,6-diphenylhex-3-yn-2-amine;hydrochloride?
The InChIKey is KMZKAYYCJBOJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N.ClH/c1-21(2,22(3)4)17-11-16-20(18-12-7-5-8-13-18)19-14-9-6-10-15-19;/h5-10,12-15,20H,16H2,1-4H3;1H.
What are the key properties of N,N,2-trimethyl-6,6-diphenylhex-3-yn-2-amine;hydrochloride?
N,N,2-trimethyl-6,6-diphenylhex-3-yn-2-amine;hydrochloride has a molecular weight of 327.90 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,2-trimethyl-6,6-diphenylhex-3-yn-2-amine;hydrochloride is sourced from PubChem (CID 12004484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).