(2R,3S,3aR,4R,7aS)-2-ethenyl-3-methyl-N-propan-2-yl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-amine

C15H25N — CID 13347750

IUPAC(2R,3S,3aR,4R,7aS)-2-ethenyl-3-methyl-N-propan-2-yl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-amine
SMILESC=C[C@H]1C[C@H]2C=CC[C@@H](NC(C)C)[C@@H]2[C@H]1C
InChIInChI=1S/C15H25N/c1-5-12-9-13-7-6-8-14(16-10(2)3)15(13)11(12)4/h5-7,10-16H,1,8-9H2,2-4H3/t11-,12-,13+,14+,15+/m0/s1
InChIKeyCTUCMSMGADJSKT-VQJWOFKYSA-N
MW219.37 g/mol
LogP3.39
Rot. Bonds3

About (2R,3S,3aR,4R,7aS)-2-ethenyl-3-methyl-N-propan-2-yl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-amine

(2R,3S,3aR,4R,7aS)-2-ethenyl-3-methyl-N-propan-2-yl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-amine (PubChem CID 13347750) has the molecular formula C15H25N and a molecular weight of 219.37 g/mol. Its IUPAC name is (2R,3S,3aR,4R,7aS)-2-ethenyl-3-methyl-N-propan-2-yl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-amine.

Molecular Properties

Compound Name(2R,3S,3aR,4R,7aS)-2-ethenyl-3-methyl-N-propan-2-yl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-amine
PubChem CID13347750
Molecular FormulaC15H25N
Molecular Weight219.37 g/mol
Exact Mass219.20
IUPAC Name(2R,3S,3aR,4R,7aS)-2-ethenyl-3-methyl-N-propan-2-yl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-amine
SMILESC=C[C@H]1C[C@H]2C=CC[C@@H](NC(C)C)[C@@H]2[C@H]1C
InChIInChI=1S/C15H25N/c1-5-12-9-13-7-6-8-14(16-10(2)3)15(13)11(12)4/h5-7,10-16H,1,8-9H2,2-4H3/t11-,12-,13+,14+,15+/m0/s1
InChIKeyCTUCMSMGADJSKT-VQJWOFKYSA-N
XLogP3.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2R,3S,3aR,4R,7aS)-2-ethenyl-3-methyl-N-propan-2-yl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,3aR,4R,7aS)-2-ethenyl-3-methyl-N-propan-2-yl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-amine?
The IUPAC name of (2R,3S,3aR,4R,7aS)-2-ethenyl-3-methyl-N-propan-2-yl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-amine (CID 13347750) is (2R,3S,3aR,4R,7aS)-2-ethenyl-3-methyl-N-propan-2-yl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-amine.
What is the SMILES notation for (2R,3S,3aR,4R,7aS)-2-ethenyl-3-methyl-N-propan-2-yl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-amine?
The canonical SMILES for (2R,3S,3aR,4R,7aS)-2-ethenyl-3-methyl-N-propan-2-yl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-amine is C=C[C@H]1C[C@H]2C=CC[C@@H](NC(C)C)[C@@H]2[C@H]1C.
What is the InChIKey of (2R,3S,3aR,4R,7aS)-2-ethenyl-3-methyl-N-propan-2-yl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-amine?
The InChIKey is CTUCMSMGADJSKT-VQJWOFKYSA-N. The full InChI is InChI=1S/C15H25N/c1-5-12-9-13-7-6-8-14(16-10(2)3)15(13)11(12)4/h5-7,10-16H,1,8-9H2,2-4H3/t11-,12-,13+,14+,15+/m0/s1.
What are the key properties of (2R,3S,3aR,4R,7aS)-2-ethenyl-3-methyl-N-propan-2-yl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-amine?
(2R,3S,3aR,4R,7aS)-2-ethenyl-3-methyl-N-propan-2-yl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-amine has a molecular weight of 219.37 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,3aR,4R,7aS)-2-ethenyl-3-methyl-N-propan-2-yl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-amine is sourced from PubChem (CID 13347750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).