(8S)-N-benzylpentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine

C18H21N — CID 73355417

IUPAC(8S)-N-benzylpentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine
SMILESc1ccc(CNC2C3C4CC5C6C4CC3C6C52)cc1
InChIInChI=1S/C18H21N/c1-2-4-9(5-3-1)8-19-18-15-11-7-12-14-10(11)6-13(15)16(14)17(12)18/h1-5,10-19H,6-8H2
InChIKeyZWCQZHOWEDKJBN-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.92
Rot. Bonds3

About (8S)-N-benzylpentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine

(8S)-N-benzylpentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine (PubChem CID 73355417) has the molecular formula C18H21N and a molecular weight of 251.37 g/mol. Its IUPAC name is (8S)-N-benzylpentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine.

Molecular Properties

Compound Name(8S)-N-benzylpentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine
PubChem CID73355417
Molecular FormulaC18H21N
Molecular Weight251.37 g/mol
Exact Mass251.17
IUPAC Name(8S)-N-benzylpentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine
SMILESc1ccc(CNC2C3C4CC5C6C4CC3C6C52)cc1
InChIInChI=1S/C18H21N/c1-2-4-9(5-3-1)8-19-18-15-11-7-12-14-10(11)6-13(15)16(14)17(12)18/h1-5,10-19H,6-8H2
InChIKeyZWCQZHOWEDKJBN-UHFFFAOYSA-N
XLogP2.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (8S)-N-benzylpentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine?
The IUPAC name of (8S)-N-benzylpentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine (CID 73355417) is (8S)-N-benzylpentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine.
What is the SMILES notation for (8S)-N-benzylpentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine?
The canonical SMILES for (8S)-N-benzylpentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine is c1ccc(CNC2C3C4CC5C6C4CC3C6C52)cc1.
What is the InChIKey of (8S)-N-benzylpentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine?
The InChIKey is ZWCQZHOWEDKJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N/c1-2-4-9(5-3-1)8-19-18-15-11-7-12-14-10(11)6-13(15)16(14)17(12)18/h1-5,10-19H,6-8H2.
What are the key properties of (8S)-N-benzylpentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine?
(8S)-N-benzylpentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine has a molecular weight of 251.37 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-benzylpentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine is sourced from PubChem (CID 73355417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).