3-[(E)-but-2-en-2-yl]-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-imine

C16H25N — CID 58587061

IUPAC3-[(E)-but-2-en-2-yl]-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-imine
SMILES[H]/N=C1\CC(/C(C)=C/C)CC2(C)C1=CCCC2C
InChIInChI=1S/C16H25N/c1-5-11(2)13-9-15(17)14-8-6-7-12(3)16(14,4)10-13/h5,8,12-13,17H,6-7,9-10H2,1-4H3/b11-5+,17-15+
InChIKeyHMUGURQXSAPYBD-BPORDKLASA-N
MW231.38 g/mol
LogP4.74
Rot. Bonds1

About 3-[(E)-but-2-en-2-yl]-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-imine

3-[(E)-but-2-en-2-yl]-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-imine (PubChem CID 58587061) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is 3-[(E)-but-2-en-2-yl]-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-imine.

Molecular Properties

Compound Name3-[(E)-but-2-en-2-yl]-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-imine
PubChem CID58587061
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name3-[(E)-but-2-en-2-yl]-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-imine
SMILES[H]/N=C1\CC(/C(C)=C/C)CC2(C)C1=CCCC2C
InChIInChI=1S/C16H25N/c1-5-11(2)13-9-15(17)14-8-6-7-12(3)16(14,4)10-13/h5,8,12-13,17H,6-7,9-10H2,1-4H3/b11-5+,17-15+
InChIKeyHMUGURQXSAPYBD-BPORDKLASA-N
XLogP4.74
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[(E)-but-2-en-2-yl]-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-imine with MolForge

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Related Compounds

(4aR,7R)-8-(2-fluorobutyl)-4a,7,10-trimethyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-imine
CID 68058013
(NE)-N-[(E)-8-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-6-methyloct-5-en-2-ylidene]hydroxylamine
CID 9590646
2-Imino-4-propan-2-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 73129647
2-Imino-6-methyl-4-propyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 73130367
6-Tert-butyl-4-ethyl-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 73136161
2-Cyclohex-2-en-1-yl-2,4-dimethylhexan-3-imine
CID 58555275
(NZ)-N-(4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-ylidene)hydroxylamine
CID 58587062
5-(Chloromethyl)-4a-methyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-imine
CID 58587093
N,4a,5-trimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-imine
CID 58587127
3-(Cyclohexen-1-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-imine
CID 58587129
4a,5-Dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-imine
CID 58587135
4a,5-Dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-imine
CID 58587147

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-en-2-yl]-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-imine?
The IUPAC name of 3-[(E)-but-2-en-2-yl]-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-imine (CID 58587061) is 3-[(E)-but-2-en-2-yl]-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-imine.
What is the SMILES notation for 3-[(E)-but-2-en-2-yl]-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-imine?
The canonical SMILES for 3-[(E)-but-2-en-2-yl]-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-imine is [H]/N=C1\CC(/C(C)=C/C)CC2(C)C1=CCCC2C.
What is the InChIKey of 3-[(E)-but-2-en-2-yl]-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-imine?
The InChIKey is HMUGURQXSAPYBD-BPORDKLASA-N. The full InChI is InChI=1S/C16H25N/c1-5-11(2)13-9-15(17)14-8-6-7-12(3)16(14,4)10-13/h5,8,12-13,17H,6-7,9-10H2,1-4H3/b11-5+,17-15+.
What are the key properties of 3-[(E)-but-2-en-2-yl]-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-imine?
3-[(E)-but-2-en-2-yl]-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-imine has a molecular weight of 231.38 g/mol, XLogP of 4.74, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-en-2-yl]-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-imine is sourced from PubChem (CID 58587061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).