2-[4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]phenyl]ethanamine

C15H21N3 — CID 67329325

IUPAC2-[4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]phenyl]ethanamine
SMILESNCCc1ccc(C2=N[C@@H]3CCCC[C@H]3N2)cc1
InChIInChI=1S/C15H21N3/c16-10-9-11-5-7-12(8-6-11)15-17-13-3-1-2-4-14(13)18-15/h5-8,13-14H,1-4,9-10,16H2,(H,17,18)/t13-,14-/m1/s1
InChIKeyPSXPVTWDPCKPGT-ZIAGYGMSSA-N
MW243.35 g/mol
LogP1.85
Rot. Bonds3

About 2-[4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]phenyl]ethanamine

2-[4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]phenyl]ethanamine (PubChem CID 67329325) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]phenyl]ethanamine
PubChem CID67329325
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name2-[4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]phenyl]ethanamine
SMILESNCCc1ccc(C2=N[C@@H]3CCCC[C@H]3N2)cc1
InChIInChI=1S/C15H21N3/c16-10-9-11-5-7-12(8-6-11)15-17-13-3-1-2-4-14(13)18-15/h5-8,13-14H,1-4,9-10,16H2,(H,17,18)/t13-,14-/m1/s1
InChIKeyPSXPVTWDPCKPGT-ZIAGYGMSSA-N
XLogP1.85
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]phenyl]ethanamine?
The IUPAC name of 2-[4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]phenyl]ethanamine (CID 67329325) is 2-[4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]phenyl]ethanamine.
What is the SMILES notation for 2-[4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]phenyl]ethanamine?
The canonical SMILES for 2-[4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]phenyl]ethanamine is NCCc1ccc(C2=N[C@@H]3CCCC[C@H]3N2)cc1.
What is the InChIKey of 2-[4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]phenyl]ethanamine?
The InChIKey is PSXPVTWDPCKPGT-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H21N3/c16-10-9-11-5-7-12(8-6-11)15-17-13-3-1-2-4-14(13)18-15/h5-8,13-14H,1-4,9-10,16H2,(H,17,18)/t13-,14-/m1/s1.
What are the key properties of 2-[4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]phenyl]ethanamine?
2-[4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]phenyl]ethanamine has a molecular weight of 243.35 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]phenyl]ethanamine is sourced from PubChem (CID 67329325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).