(1S)-1-[(1R,2S)-1-(dibenzylamino)-2,3-dihydro-1H-inden-2-yl]butan-1-ol

C27H31NO — CID 134955774

IUPAC(1S)-1-[(1R,2S)-1-(dibenzylamino)-2,3-dihydro-1H-inden-2-yl]butan-1-ol
SMILESCCC[C@H](O)[C@H]1Cc2ccccc2[C@@H]1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H31NO/c1-2-11-26(29)25-18-23-16-9-10-17-24(23)27(25)28(19-21-12-5-3-6-13-21)20-22-14-7-4-8-15-22/h3-10,12-17,25-27,29H,2,11,18-20H2,1H3/t25-,26+,27+/m1/s1
InChIKeyFLEXHRPCOWMFSM-PVHODMMVSA-N
MW385.55 g/mol
LogP5.76
Rot. Bonds8

About (1S)-1-[(1R,2S)-1-(dibenzylamino)-2,3-dihydro-1H-inden-2-yl]butan-1-ol

(1S)-1-[(1R,2S)-1-(dibenzylamino)-2,3-dihydro-1H-inden-2-yl]butan-1-ol (PubChem CID 134955774) has the molecular formula C27H31NO and a molecular weight of 385.55 g/mol. Its IUPAC name is (1S)-1-[(1R,2S)-1-(dibenzylamino)-2,3-dihydro-1H-inden-2-yl]butan-1-ol.

Molecular Properties

Compound Name(1S)-1-[(1R,2S)-1-(dibenzylamino)-2,3-dihydro-1H-inden-2-yl]butan-1-ol
PubChem CID134955774
Molecular FormulaC27H31NO
Molecular Weight385.55 g/mol
Exact Mass385.24
IUPAC Name(1S)-1-[(1R,2S)-1-(dibenzylamino)-2,3-dihydro-1H-inden-2-yl]butan-1-ol
SMILESCCC[C@H](O)[C@H]1Cc2ccccc2[C@@H]1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H31NO/c1-2-11-26(29)25-18-23-16-9-10-17-24(23)27(25)28(19-21-12-5-3-6-13-21)20-22-14-7-4-8-15-22/h3-10,12-17,25-27,29H,2,11,18-20H2,1H3/t25-,26+,27+/m1/s1
InChIKeyFLEXHRPCOWMFSM-PVHODMMVSA-N
XLogP5.76
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.55
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S)-1-[(1R,2S)-1-(dibenzylamino)-2,3-dihydro-1H-inden-2-yl]butan-1-ol with MolForge

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Related Compounds

(1R,3aR,4R,5S,7aR)-5-[benzyl(methyl)amino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
CID 71583302
(1R,3aR,4R,5S,7aR)-5-[benzyl(pent-4-enyl)amino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
CID 71583304
(1R,3aR,4R,5S,7aR)-5-(dibenzylamino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
CID 71583303
1-Methyl-3-pentyl-2,6-diphenylpiperidin-4-ol
CID 2729780
4-Piperidinol, 1-methyl-2,3,6-triphenyl-
CID 3079039
1,3,5-Trimethyl-2,6-diphenylpiperidin-4-ol
CID 338999
1,3-Dimethyl-2,6-diphenylpiperidin-4-ol
CID 2729803
(1S)-1-(9-piperidin-1-ylfluoren-9-yl)ethanol
CID 11022740
4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-9H-fluoren-9-yl]amino]butan-2-ol
CID 59599335
[5-amino-2-benzyl-1-[2,3-dihydro-1H-inden-1-yl(fluoro)amino]-4-hydroxypentylidene]vanadium
CID 144626059
(2R,3S)-3-(9H-fluoren-9-ylamino)-4-phenyl-1-(2,2,2-trifluoroethylamino)butan-2-ol
CID 166858284
(3R,4R,5S)-4-fluoro-5-(hydroxymethyl)-1-(9-phenylfluoren-9-yl)pyrrolidin-3-ol
CID 169202313

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1R,2S)-1-(dibenzylamino)-2,3-dihydro-1H-inden-2-yl]butan-1-ol?
The IUPAC name of (1S)-1-[(1R,2S)-1-(dibenzylamino)-2,3-dihydro-1H-inden-2-yl]butan-1-ol (CID 134955774) is (1S)-1-[(1R,2S)-1-(dibenzylamino)-2,3-dihydro-1H-inden-2-yl]butan-1-ol.
What is the SMILES notation for (1S)-1-[(1R,2S)-1-(dibenzylamino)-2,3-dihydro-1H-inden-2-yl]butan-1-ol?
The canonical SMILES for (1S)-1-[(1R,2S)-1-(dibenzylamino)-2,3-dihydro-1H-inden-2-yl]butan-1-ol is CCC[C@H](O)[C@H]1Cc2ccccc2[C@@H]1N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (1S)-1-[(1R,2S)-1-(dibenzylamino)-2,3-dihydro-1H-inden-2-yl]butan-1-ol?
The InChIKey is FLEXHRPCOWMFSM-PVHODMMVSA-N. The full InChI is InChI=1S/C27H31NO/c1-2-11-26(29)25-18-23-16-9-10-17-24(23)27(25)28(19-21-12-5-3-6-13-21)20-22-14-7-4-8-15-22/h3-10,12-17,25-27,29H,2,11,18-20H2,1H3/t25-,26+,27+/m1/s1.
What are the key properties of (1S)-1-[(1R,2S)-1-(dibenzylamino)-2,3-dihydro-1H-inden-2-yl]butan-1-ol?
(1S)-1-[(1R,2S)-1-(dibenzylamino)-2,3-dihydro-1H-inden-2-yl]butan-1-ol has a molecular weight of 385.55 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1R,2S)-1-(dibenzylamino)-2,3-dihydro-1H-inden-2-yl]butan-1-ol is sourced from PubChem (CID 134955774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).