5-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]pentan-1-amine

C25H33N5 — CID 86629229

IUPAC5-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]pentan-1-amine
SMILESNCCCCCn1c(CN2CCC[C@@H]3CCc4cccnc4[C@@H]32)nc2ccccc21
InChIInChI=1S/C25H33N5/c26-14-4-1-5-17-30-22-11-3-2-10-21(22)28-23(30)18-29-16-7-9-20-13-12-19-8-6-15-27-24(19)25(20)29/h2-3,6,8,10-11,15,20,25H,1,4-5,7,9,12-14,16-18,26H2/t20-,25-/m1/s1
InChIKeyXGJNMQDLQOFRGA-CJFMBICVSA-N
MW403.57 g/mol
LogP4.46
Rot. Bonds7

About 5-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]pentan-1-amine

5-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]pentan-1-amine (PubChem CID 86629229) has the molecular formula C25H33N5 and a molecular weight of 403.57 g/mol. Its IUPAC name is 5-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]pentan-1-amine.

Molecular Properties

Compound Name5-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]pentan-1-amine
PubChem CID86629229
Molecular FormulaC25H33N5
Molecular Weight403.57 g/mol
Exact Mass403.27
IUPAC Name5-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]pentan-1-amine
SMILESNCCCCCn1c(CN2CCC[C@@H]3CCc4cccnc4[C@@H]32)nc2ccccc21
InChIInChI=1S/C25H33N5/c26-14-4-1-5-17-30-22-11-3-2-10-21(22)28-23(30)18-29-16-7-9-20-13-12-19-8-6-15-27-24(19)25(20)29/h2-3,6,8,10-11,15,20,25H,1,4-5,7,9,12-14,16-18,26H2/t20-,25-/m1/s1
InChIKeyXGJNMQDLQOFRGA-CJFMBICVSA-N
XLogP4.46
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]pentan-1-amine with MolForge

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Related Compounds

4-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]butan-1-amine
CID 11856257
4-[2-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]butanenitrile
CID 68942104
4-[3-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]propyl]morpholine
CID 86629231
(4aS,10bR)-1-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
CID 86629232
3-[2-(2,3,3a,4,5,9b-hexahydropyrrolo[3,2-h]quinolin-1-ylmethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 68941967
N-[[1-(5-aminopentyl)benzimidazol-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 45484547
(4aR,10bR)-1-(1H-benzimidazol-2-ylmethyl)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
CID 68945912
tert-butyl 2-[[(4aS,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate
CID 11855712
(4aR,10bR)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
CID 68944303
4-[2-[[2-phenylethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]butanenitrile
CID 68867463
3-[2-[(2-methylpiperidin-1-yl)methyl]benzimidazol-1-yl]propan-1-ol
CID 82311802
N-methyl-N-[[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11661361

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]pentan-1-amine?
The IUPAC name of 5-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]pentan-1-amine (CID 86629229) is 5-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]pentan-1-amine.
What is the SMILES notation for 5-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]pentan-1-amine?
The canonical SMILES for 5-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]pentan-1-amine is NCCCCCn1c(CN2CCC[C@@H]3CCc4cccnc4[C@@H]32)nc2ccccc21.
What is the InChIKey of 5-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]pentan-1-amine?
The InChIKey is XGJNMQDLQOFRGA-CJFMBICVSA-N. The full InChI is InChI=1S/C25H33N5/c26-14-4-1-5-17-30-22-11-3-2-10-21(22)28-23(30)18-29-16-7-9-20-13-12-19-8-6-15-27-24(19)25(20)29/h2-3,6,8,10-11,15,20,25H,1,4-5,7,9,12-14,16-18,26H2/t20-,25-/m1/s1.
What are the key properties of 5-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]pentan-1-amine?
5-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]pentan-1-amine has a molecular weight of 403.57 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]pentan-1-amine is sourced from PubChem (CID 86629229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).