N-ethyl-5,6,6-trimethylhept-1-yn-3-amine

C12H23N — CID 104995359

IUPACN-ethyl-5,6,6-trimethylhept-1-yn-3-amine
SMILESC#CC(CC(C)C(C)(C)C)NCC
InChIInChI=1S/C12H23N/c1-7-11(13-8-2)9-10(3)12(4,5)6/h1,10-11,13H,8-9H2,2-6H3
InChIKeyBDQPGUUZNHQYTE-UHFFFAOYSA-N
MW181.32 g/mol
LogP2.67
Rot. Bonds4

About N-ethyl-5,6,6-trimethylhept-1-yn-3-amine

N-ethyl-5,6,6-trimethylhept-1-yn-3-amine (PubChem CID 104995359) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is N-ethyl-5,6,6-trimethylhept-1-yn-3-amine.

Molecular Properties

Compound NameN-ethyl-5,6,6-trimethylhept-1-yn-3-amine
PubChem CID104995359
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC NameN-ethyl-5,6,6-trimethylhept-1-yn-3-amine
SMILESC#CC(CC(C)C(C)(C)C)NCC
InChIInChI=1S/C12H23N/c1-7-11(13-8-2)9-10(3)12(4,5)6/h1,10-11,13H,8-9H2,2-6H3
InChIKeyBDQPGUUZNHQYTE-UHFFFAOYSA-N
XLogP2.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,5,5-Trimethyl-n-(4-methylpent-1-yn-3-yl)hexan-1-amine
CID 221347
n,5,7,7-Tetramethyloct-1-yn-3-amine
CID 221561
2,4,4-trimethyl-N-(4-methylpent-1-yn-3-yl)pentan-2-amine
CID 221569
2,3-dimethyl-N-(5-methylhexan-3-yl)pentan-1-amine
CID 22955499
4-But-2-ynyl-3-ethyl-3-methylpiperidine
CID 23401210
N-tert-butyl-3,3-dimethylhex-5-yn-1-amine
CID 58124834
2-ethynyl-N-propan-2-ylcyclohexan-1-amine
CID 58866363
3,5,5-trimethyl-N-[(2R)-4-methylpentan-2-yl]hexan-1-amine
CID 59084779
3,5,5-trimethyl-N-[(2S)-4-methylpentan-2-yl]hexan-1-amine
CID 59084965
3-tert-butyl-N-ethylcyclobutan-1-amine
CID 59553950
3,3-dimethyl-N,2-di(propan-2-yl)butan-1-amine
CID 60046624
3,4,4-trimethyl-N-propan-2-ylpentan-2-amine
CID 60046647

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5,6,6-trimethylhept-1-yn-3-amine?
The IUPAC name of N-ethyl-5,6,6-trimethylhept-1-yn-3-amine (CID 104995359) is N-ethyl-5,6,6-trimethylhept-1-yn-3-amine.
What is the SMILES notation for N-ethyl-5,6,6-trimethylhept-1-yn-3-amine?
The canonical SMILES for N-ethyl-5,6,6-trimethylhept-1-yn-3-amine is C#CC(CC(C)C(C)(C)C)NCC.
What is the InChIKey of N-ethyl-5,6,6-trimethylhept-1-yn-3-amine?
The InChIKey is BDQPGUUZNHQYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-7-11(13-8-2)9-10(3)12(4,5)6/h1,10-11,13H,8-9H2,2-6H3.
What are the key properties of N-ethyl-5,6,6-trimethylhept-1-yn-3-amine?
N-ethyl-5,6,6-trimethylhept-1-yn-3-amine has a molecular weight of 181.32 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5,6,6-trimethylhept-1-yn-3-amine is sourced from PubChem (CID 104995359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).