4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-imine

C17H27N — CID 58587135

IUPAC4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-imine
SMILES[H]/N=C1\CC(C(C)=C(C)C)CC2(C)C1=CCCC2C
InChIInChI=1S/C17H27N/c1-11(2)13(4)14-9-16(18)15-8-6-7-12(3)17(15,5)10-14/h8,12,14,18H,6-7,9-10H2,1-5H3/b18-16+
InChIKeyMHVNBRJSASYLTH-FBMGVBCBSA-N
MW245.41 g/mol
LogP5.14
Rot. Bonds1

About 4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-imine

4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-imine (PubChem CID 58587135) has the molecular formula C17H27N and a molecular weight of 245.41 g/mol. Its IUPAC name is 4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-imine.

Molecular Properties

Compound Name4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-imine
PubChem CID58587135
Molecular FormulaC17H27N
Molecular Weight245.41 g/mol
Exact Mass245.21
IUPAC Name4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-imine
SMILES[H]/N=C1\CC(C(C)=C(C)C)CC2(C)C1=CCCC2C
InChIInChI=1S/C17H27N/c1-11(2)13(4)14-9-16(18)15-8-6-7-12(3)17(15,5)10-14/h8,12,14,18H,6-7,9-10H2,1-5H3/b18-16+
InChIKeyMHVNBRJSASYLTH-FBMGVBCBSA-N
XLogP5.14
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500245.41
LogP ≤ 55.14
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 4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-imine with MolForge

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Related Compounds

2-methoxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-one
CID 91379833
1-(8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)ethanone
CID 527185
2,3a,4-trimethyl-1,2,3,4,5,6-hexahydroindene
CID 58321099
3-(1,2-dihydroxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,2-diol
CID 162968990
(4aR,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
CID 59882806
2-(3,4-dihydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)propanoic acid
CID 154814092
methyl (2E)-2-[(8S,8aR)-8,8a-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-ylidene]propanoate
CID 20837748
methyl (2E)-2-[(8R,8aS)-8,8a-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-ylidene]propanoate
CID 6428393
1-(1,2,6-trimethylcyclohex-2-en-1-yl)ethanone
CID 70536981
(3R,4aS,5R)-3-(2-methoxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene
CID 138732656
8,8a-dimethyl-2-prop-1-en-2-yl-1,3,4,6,7,8-hexahydronaphthalen-2-ol
CID 162850366
2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2,4,4-trimethyl-1,3-dioxetane
CID 164584818

Frequently Asked Questions

What is the IUPAC name of 4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-imine?
The IUPAC name of 4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-imine (CID 58587135) is 4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-imine.
What is the SMILES notation for 4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-imine?
The canonical SMILES for 4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-imine is [H]/N=C1\CC(C(C)=C(C)C)CC2(C)C1=CCCC2C.
What is the InChIKey of 4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-imine?
The InChIKey is MHVNBRJSASYLTH-FBMGVBCBSA-N. The full InChI is InChI=1S/C17H27N/c1-11(2)13(4)14-9-16(18)15-8-6-7-12(3)17(15,5)10-14/h8,12,14,18H,6-7,9-10H2,1-5H3/b18-16+.
What are the key properties of 4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-imine?
4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-imine has a molecular weight of 245.41 g/mol, XLogP of 5.14, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-imine is sourced from PubChem (CID 58587135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).