(2S,7aR)-N-methyl-7-methylidene-2-propan-2-yl-3,3a,4,5,6,7a-hexahydro-2H-indol-1-amine

C13H24N2 — CID 167226535

IUPAC(2S,7aR)-N-methyl-7-methylidene-2-propan-2-yl-3,3a,4,5,6,7a-hexahydro-2H-indol-1-amine
SMILESC=C1CCCC2C[C@@H](C(C)C)N(NC)[C@@H]12
InChIInChI=1S/C13H24N2/c1-9(2)12-8-11-7-5-6-10(3)13(11)15(12)14-4/h9,11-14H,3,5-8H2,1-2,4H3/t11?,12-,13-/m0/s1
InChIKeyRQYPHWSAAJVFSV-SPOOISQMSA-N
MW208.35 g/mol
LogP2.58
Rot. Bonds2

About (2S,7aR)-N-methyl-7-methylidene-2-propan-2-yl-3,3a,4,5,6,7a-hexahydro-2H-indol-1-amine

(2S,7aR)-N-methyl-7-methylidene-2-propan-2-yl-3,3a,4,5,6,7a-hexahydro-2H-indol-1-amine (PubChem CID 167226535) has the molecular formula C13H24N2 and a molecular weight of 208.35 g/mol. Its IUPAC name is (2S,7aR)-N-methyl-7-methylidene-2-propan-2-yl-3,3a,4,5,6,7a-hexahydro-2H-indol-1-amine.

Molecular Properties

Compound Name(2S,7aR)-N-methyl-7-methylidene-2-propan-2-yl-3,3a,4,5,6,7a-hexahydro-2H-indol-1-amine
PubChem CID167226535
Molecular FormulaC13H24N2
Molecular Weight208.35 g/mol
Exact Mass208.19
IUPAC Name(2S,7aR)-N-methyl-7-methylidene-2-propan-2-yl-3,3a,4,5,6,7a-hexahydro-2H-indol-1-amine
SMILESC=C1CCCC2C[C@@H](C(C)C)N(NC)[C@@H]12
InChIInChI=1S/C13H24N2/c1-9(2)12-8-11-7-5-6-10(3)13(11)15(12)14-4/h9,11-14H,3,5-8H2,1-2,4H3/t11?,12-,13-/m0/s1
InChIKeyRQYPHWSAAJVFSV-SPOOISQMSA-N
XLogP2.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2S,7aR)-N-methyl-7-methylidene-2-propan-2-yl-3,3a,4,5,6,7a-hexahydro-2H-indol-1-amine?
The IUPAC name of (2S,7aR)-N-methyl-7-methylidene-2-propan-2-yl-3,3a,4,5,6,7a-hexahydro-2H-indol-1-amine (CID 167226535) is (2S,7aR)-N-methyl-7-methylidene-2-propan-2-yl-3,3a,4,5,6,7a-hexahydro-2H-indol-1-amine.
What is the SMILES notation for (2S,7aR)-N-methyl-7-methylidene-2-propan-2-yl-3,3a,4,5,6,7a-hexahydro-2H-indol-1-amine?
The canonical SMILES for (2S,7aR)-N-methyl-7-methylidene-2-propan-2-yl-3,3a,4,5,6,7a-hexahydro-2H-indol-1-amine is C=C1CCCC2C[C@@H](C(C)C)N(NC)[C@@H]12.
What is the InChIKey of (2S,7aR)-N-methyl-7-methylidene-2-propan-2-yl-3,3a,4,5,6,7a-hexahydro-2H-indol-1-amine?
The InChIKey is RQYPHWSAAJVFSV-SPOOISQMSA-N. The full InChI is InChI=1S/C13H24N2/c1-9(2)12-8-11-7-5-6-10(3)13(11)15(12)14-4/h9,11-14H,3,5-8H2,1-2,4H3/t11?,12-,13-/m0/s1.
What are the key properties of (2S,7aR)-N-methyl-7-methylidene-2-propan-2-yl-3,3a,4,5,6,7a-hexahydro-2H-indol-1-amine?
(2S,7aR)-N-methyl-7-methylidene-2-propan-2-yl-3,3a,4,5,6,7a-hexahydro-2H-indol-1-amine has a molecular weight of 208.35 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7aR)-N-methyl-7-methylidene-2-propan-2-yl-3,3a,4,5,6,7a-hexahydro-2H-indol-1-amine is sourced from PubChem (CID 167226535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).