1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-ethylbut-3-yn-1-amine

C17H21N — CID 114978077

IUPAC1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-ethylbut-3-yn-1-amine
SMILESC#CCC(NCC)C1C2CCc3ccccc3C21
InChIInChI=1S/C17H21N/c1-3-7-15(18-4-2)17-14-11-10-12-8-5-6-9-13(12)16(14)17/h1,5-6,8-9,14-18H,4,7,10-11H2,2H3
InChIKeyVFQUAODSNRRSKH-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.96
Rot. Bonds4

About 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-ethylbut-3-yn-1-amine

1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-ethylbut-3-yn-1-amine (PubChem CID 114978077) has the molecular formula C17H21N and a molecular weight of 239.36 g/mol. Its IUPAC name is 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-ethylbut-3-yn-1-amine.

Molecular Properties

Compound Name1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-ethylbut-3-yn-1-amine
PubChem CID114978077
Molecular FormulaC17H21N
Molecular Weight239.36 g/mol
Exact Mass239.17
IUPAC Name1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-ethylbut-3-yn-1-amine
SMILESC#CCC(NCC)C1C2CCc3ccccc3C21
InChIInChI=1S/C17H21N/c1-3-7-15(18-4-2)17-14-11-10-12-8-5-6-9-13(12)16(14)17/h1,5-6,8-9,14-18H,4,7,10-11H2,2H3
InChIKeyVFQUAODSNRRSKH-UHFFFAOYSA-N
XLogP2.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.96
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

1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-propylbut-3-yn-1-amine
CID 114977863
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-ethylbutan-1-amine
CID 115778284
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-2-ethoxy-N-ethylethanamine
CID 105008227
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-ethyl-5-methylhexan-1-amine
CID 105029069
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine
CID 104992964
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-ethyl-2,2-dimethylpropan-1-amine
CID 115854478
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-ethyl-2-(1,3-thiazol-2-yl)ethanamine
CID 105015373
1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethylbut-3-yn-1-amine
CID 105077265
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-ethyl-2-methylprop-2-en-1-amine
CID 105005648
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-2-cyclopropyl-N-methylethanamine
CID 104986364
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-3-ethyl-N-methylpentan-1-amine
CID 105028073
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-2-ethoxy-N-methylethanamine
CID 105007913

Frequently Asked Questions

What is the IUPAC name of 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-ethylbut-3-yn-1-amine?
The IUPAC name of 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-ethylbut-3-yn-1-amine (CID 114978077) is 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-ethylbut-3-yn-1-amine.
What is the SMILES notation for 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-ethylbut-3-yn-1-amine?
The canonical SMILES for 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-ethylbut-3-yn-1-amine is C#CCC(NCC)C1C2CCc3ccccc3C21.
What is the InChIKey of 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-ethylbut-3-yn-1-amine?
The InChIKey is VFQUAODSNRRSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N/c1-3-7-15(18-4-2)17-14-11-10-12-8-5-6-9-13(12)16(14)17/h1,5-6,8-9,14-18H,4,7,10-11H2,2H3.
What are the key properties of 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-ethylbut-3-yn-1-amine?
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-ethylbut-3-yn-1-amine has a molecular weight of 239.36 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-ethylbut-3-yn-1-amine is sourced from PubChem (CID 114978077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).