N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-4-yn-2-amine

C21H27N — CID 10017293

IUPACN,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-4-yn-2-amine
SMILESCC(CC#CC(C)(C)C)N(C)Cc1cccc2ccccc12
InChIInChI=1S/C21H27N/c1-17(10-9-15-21(2,3)4)22(5)16-19-13-8-12-18-11-6-7-14-20(18)19/h6-8,11-14,17H,10,16H2,1-5H3
InChIKeyAGYZCIGQWBDVCS-UHFFFAOYSA-N
MW293.45 g/mol
LogP5.10
Rot. Bonds4

About N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-4-yn-2-amine

N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-4-yn-2-amine (PubChem CID 10017293) has the molecular formula C21H27N and a molecular weight of 293.45 g/mol. Its IUPAC name is N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-4-yn-2-amine.

Molecular Properties

Compound NameN,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-4-yn-2-amine
PubChem CID10017293
Molecular FormulaC21H27N
Molecular Weight293.45 g/mol
Exact Mass293.21
IUPAC NameN,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-4-yn-2-amine
SMILESCC(CC#CC(C)(C)C)N(C)Cc1cccc2ccccc12
InChIInChI=1S/C21H27N/c1-17(10-9-15-21(2,3)4)22(5)16-19-13-8-12-18-11-6-7-14-20(18)19/h6-8,11-14,17H,10,16H2,1-5H3
InChIKeyAGYZCIGQWBDVCS-UHFFFAOYSA-N
XLogP5.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.45
LogP ≤ 55.10
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-(naphthalen-1-ylmethyl)hept-4-yn-2-amine?
The IUPAC name of N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-4-yn-2-amine (CID 10017293) is N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-4-yn-2-amine.
What is the SMILES notation for N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-4-yn-2-amine?
The canonical SMILES for N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-4-yn-2-amine is CC(CC#CC(C)(C)C)N(C)Cc1cccc2ccccc12.
What is the InChIKey of N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-4-yn-2-amine?
The InChIKey is AGYZCIGQWBDVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N/c1-17(10-9-15-21(2,3)4)22(5)16-19-13-8-12-18-11-6-7-14-20(18)19/h6-8,11-14,17H,10,16H2,1-5H3.
What are the key properties of N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-4-yn-2-amine?
N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-4-yn-2-amine has a molecular weight of 293.45 g/mol, XLogP of 5.10, 4 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-(naphthalen-1-ylmethyl)hept-4-yn-2-amine is sourced from PubChem (CID 10017293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).