(1S,5aS)-1-amino-5a-methyl-9-methylidene-3,4,5,6,7,8-hexahydro-2H-heptalen-1-ol

C14H23NO — CID 170070651

IUPAC(1S,5aS)-1-amino-5a-methyl-9-methylidene-3,4,5,6,7,8-hexahydro-2H-heptalen-1-ol
SMILESC=C1C=C2[C@@](C)(CCCC[C@]2(N)O)CCC1
InChIInChI=1S/C14H23NO/c1-11-6-5-8-13(2)7-3-4-9-14(15,16)12(13)10-11/h10,16H,1,3-9,15H2,2H3/t13-,14-/m0/s1
InChIKeyFGNWIILTCNEGOM-KBPBESRZSA-N
MW221.34 g/mol
LogP2.88
Rot. Bonds

About (1S,5aS)-1-amino-5a-methyl-9-methylidene-3,4,5,6,7,8-hexahydro-2H-heptalen-1-ol

(1S,5aS)-1-amino-5a-methyl-9-methylidene-3,4,5,6,7,8-hexahydro-2H-heptalen-1-ol (PubChem CID 170070651) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is (1S,5aS)-1-amino-5a-methyl-9-methylidene-3,4,5,6,7,8-hexahydro-2H-heptalen-1-ol.

Molecular Properties

Compound Name(1S,5aS)-1-amino-5a-methyl-9-methylidene-3,4,5,6,7,8-hexahydro-2H-heptalen-1-ol
PubChem CID170070651
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name(1S,5aS)-1-amino-5a-methyl-9-methylidene-3,4,5,6,7,8-hexahydro-2H-heptalen-1-ol
SMILESC=C1C=C2[C@@](C)(CCCC[C@]2(N)O)CCC1
InChIInChI=1S/C14H23NO/c1-11-6-5-8-13(2)7-3-4-9-14(15,16)12(13)10-11/h10,16H,1,3-9,15H2,2H3/t13-,14-/m0/s1
InChIKeyFGNWIILTCNEGOM-KBPBESRZSA-N
XLogP2.88
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5aS)-1-amino-5a-methyl-9-methylidene-3,4,5,6,7,8-hexahydro-2H-heptalen-1-ol?
The IUPAC name of (1S,5aS)-1-amino-5a-methyl-9-methylidene-3,4,5,6,7,8-hexahydro-2H-heptalen-1-ol (CID 170070651) is (1S,5aS)-1-amino-5a-methyl-9-methylidene-3,4,5,6,7,8-hexahydro-2H-heptalen-1-ol.
What is the SMILES notation for (1S,5aS)-1-amino-5a-methyl-9-methylidene-3,4,5,6,7,8-hexahydro-2H-heptalen-1-ol?
The canonical SMILES for (1S,5aS)-1-amino-5a-methyl-9-methylidene-3,4,5,6,7,8-hexahydro-2H-heptalen-1-ol is C=C1C=C2[C@@](C)(CCCC[C@]2(N)O)CCC1.
What is the InChIKey of (1S,5aS)-1-amino-5a-methyl-9-methylidene-3,4,5,6,7,8-hexahydro-2H-heptalen-1-ol?
The InChIKey is FGNWIILTCNEGOM-KBPBESRZSA-N. The full InChI is InChI=1S/C14H23NO/c1-11-6-5-8-13(2)7-3-4-9-14(15,16)12(13)10-11/h10,16H,1,3-9,15H2,2H3/t13-,14-/m0/s1.
What are the key properties of (1S,5aS)-1-amino-5a-methyl-9-methylidene-3,4,5,6,7,8-hexahydro-2H-heptalen-1-ol?
(1S,5aS)-1-amino-5a-methyl-9-methylidene-3,4,5,6,7,8-hexahydro-2H-heptalen-1-ol has a molecular weight of 221.34 g/mol, XLogP of 2.88, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5aS)-1-amino-5a-methyl-9-methylidene-3,4,5,6,7,8-hexahydro-2H-heptalen-1-ol is sourced from PubChem (CID 170070651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).