N-[(1S,2S)-2-phenylcyclopentyl]-1-azacyclotridecen-2-amine

C23H36N2 — CID 6917817

IUPACN-[(1S,2S)-2-phenylcyclopentyl]-1-azacyclotridecen-2-amine
SMILESc1ccc([C@@H]2CCC[C@@H]2N/C2=N/CCCCCCCCCCC2)cc1
InChIInChI=1S/C23H36N2/c1-2-4-6-11-18-23(24-19-12-7-5-3-1)25-22-17-13-16-21(22)20-14-9-8-10-15-20/h8-10,14-15,21-22H,1-7,11-13,16-19H2,(H,24,25)/t21-,22-/m0/s1
InChIKeyRTRIXVOSRYRSBP-VXKWHMMOSA-N
MW340.56 g/mol
LogP6.23
Rot. Bonds2

About N-[(1S,2S)-2-phenylcyclopentyl]-1-azacyclotridecen-2-amine

N-[(1S,2S)-2-phenylcyclopentyl]-1-azacyclotridecen-2-amine (PubChem CID 6917817) has the molecular formula C23H36N2 and a molecular weight of 340.56 g/mol. Its IUPAC name is N-[(1S,2S)-2-phenylcyclopentyl]-1-azacyclotridecen-2-amine.

Molecular Properties

Compound NameN-[(1S,2S)-2-phenylcyclopentyl]-1-azacyclotridecen-2-amine
PubChem CID6917817
Molecular FormulaC23H36N2
Molecular Weight340.56 g/mol
Exact Mass340.29
IUPAC NameN-[(1S,2S)-2-phenylcyclopentyl]-1-azacyclotridecen-2-amine
SMILESc1ccc([C@@H]2CCC[C@@H]2N/C2=N/CCCCCCCCCCC2)cc1
InChIInChI=1S/C23H36N2/c1-2-4-6-11-18-23(24-19-12-7-5-3-1)25-22-17-13-16-21(22)20-14-9-8-10-15-20/h8-10,14-15,21-22H,1-7,11-13,16-19H2,(H,24,25)/t21-,22-/m0/s1
InChIKeyRTRIXVOSRYRSBP-VXKWHMMOSA-N
XLogP6.23
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.56
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-phenylcyclopentyl]-1-azacyclotridecen-2-amine?
The IUPAC name of N-[(1S,2S)-2-phenylcyclopentyl]-1-azacyclotridecen-2-amine (CID 6917817) is N-[(1S,2S)-2-phenylcyclopentyl]-1-azacyclotridecen-2-amine.
What is the SMILES notation for N-[(1S,2S)-2-phenylcyclopentyl]-1-azacyclotridecen-2-amine?
The canonical SMILES for N-[(1S,2S)-2-phenylcyclopentyl]-1-azacyclotridecen-2-amine is c1ccc([C@@H]2CCC[C@@H]2N/C2=N/CCCCCCCCCCC2)cc1.
What is the InChIKey of N-[(1S,2S)-2-phenylcyclopentyl]-1-azacyclotridecen-2-amine?
The InChIKey is RTRIXVOSRYRSBP-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H36N2/c1-2-4-6-11-18-23(24-19-12-7-5-3-1)25-22-17-13-16-21(22)20-14-9-8-10-15-20/h8-10,14-15,21-22H,1-7,11-13,16-19H2,(H,24,25)/t21-,22-/m0/s1.
What are the key properties of N-[(1S,2S)-2-phenylcyclopentyl]-1-azacyclotridecen-2-amine?
N-[(1S,2S)-2-phenylcyclopentyl]-1-azacyclotridecen-2-amine has a molecular weight of 340.56 g/mol, XLogP of 6.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-phenylcyclopentyl]-1-azacyclotridecen-2-amine is sourced from PubChem (CID 6917817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).