(1S,4aR,8aS)-N-methyl-1-prop-1-enyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-amine

C14H25N — CID 58618962

IUPAC(1S,4aR,8aS)-N-methyl-1-prop-1-enyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-amine
SMILESCC=C[C@@]1(NC)CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C14H25N/c1-3-10-14(15-2)11-6-8-12-7-4-5-9-13(12)14/h3,10,12-13,15H,4-9,11H2,1-2H3/t12-,13+,14-/m1/s1
InChIKeyANWDLABOTUVTRH-HZSPNIEDSA-N
MW207.36 g/mol
LogP3.51
Rot. Bonds2

About (1S,4aR,8aS)-N-methyl-1-prop-1-enyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-amine

(1S,4aR,8aS)-N-methyl-1-prop-1-enyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-amine (PubChem CID 58618962) has the molecular formula C14H25N and a molecular weight of 207.36 g/mol. Its IUPAC name is (1S,4aR,8aS)-N-methyl-1-prop-1-enyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-amine.

Molecular Properties

Compound Name(1S,4aR,8aS)-N-methyl-1-prop-1-enyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-amine
PubChem CID58618962
Molecular FormulaC14H25N
Molecular Weight207.36 g/mol
Exact Mass207.20
IUPAC Name(1S,4aR,8aS)-N-methyl-1-prop-1-enyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-amine
SMILESCC=C[C@@]1(NC)CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C14H25N/c1-3-10-14(15-2)11-6-8-12-7-4-5-9-13(12)14/h3,10,12-13,15H,4-9,11H2,1-2H3/t12-,13+,14-/m1/s1
InChIKeyANWDLABOTUVTRH-HZSPNIEDSA-N
XLogP3.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.36
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4aR,8aS)-N-methyl-1-prop-1-enyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-amine?
The IUPAC name of (1S,4aR,8aS)-N-methyl-1-prop-1-enyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-amine (CID 58618962) is (1S,4aR,8aS)-N-methyl-1-prop-1-enyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-amine.
What is the SMILES notation for (1S,4aR,8aS)-N-methyl-1-prop-1-enyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-amine?
The canonical SMILES for (1S,4aR,8aS)-N-methyl-1-prop-1-enyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-amine is CC=C[C@@]1(NC)CCC[C@H]2CCCC[C@@H]21.
What is the InChIKey of (1S,4aR,8aS)-N-methyl-1-prop-1-enyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-amine?
The InChIKey is ANWDLABOTUVTRH-HZSPNIEDSA-N. The full InChI is InChI=1S/C14H25N/c1-3-10-14(15-2)11-6-8-12-7-4-5-9-13(12)14/h3,10,12-13,15H,4-9,11H2,1-2H3/t12-,13+,14-/m1/s1.
What are the key properties of (1S,4aR,8aS)-N-methyl-1-prop-1-enyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-amine?
(1S,4aR,8aS)-N-methyl-1-prop-1-enyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-amine has a molecular weight of 207.36 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,8aS)-N-methyl-1-prop-1-enyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-amine is sourced from PubChem (CID 58618962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).