(3aR,7aR)-1,3-dimethyl-2-[(2S)-1-phenylpropan-2-yl]oxy-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole

C17H27N2OP — CID 23421682

IUPAC(3aR,7aR)-1,3-dimethyl-2-[(2S)-1-phenylpropan-2-yl]oxy-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole
SMILESC[C@@H](Cc1ccccc1)OP1N(C)[C@@H]2CCCC[C@H]2N1C
InChIInChI=1S/C17H27N2OP/c1-14(13-15-9-5-4-6-10-15)20-21-18(2)16-11-7-8-12-17(16)19(21)3/h4-6,9-10,14,16-17H,7-8,11-13H2,1-3H3/t14-,16+,17+/m0/s1
InChIKeyINWJWAWENXQTFK-USXIJHARSA-N
MW306.39 g/mol
LogP4.05
Rot. Bonds4

About (3aR,7aR)-1,3-dimethyl-2-[(2S)-1-phenylpropan-2-yl]oxy-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole

(3aR,7aR)-1,3-dimethyl-2-[(2S)-1-phenylpropan-2-yl]oxy-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole (PubChem CID 23421682) has the molecular formula C17H27N2OP and a molecular weight of 306.39 g/mol. Its IUPAC name is (3aR,7aR)-1,3-dimethyl-2-[(2S)-1-phenylpropan-2-yl]oxy-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole.

Molecular Properties

Compound Name(3aR,7aR)-1,3-dimethyl-2-[(2S)-1-phenylpropan-2-yl]oxy-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole
PubChem CID23421682
Molecular FormulaC17H27N2OP
Molecular Weight306.39 g/mol
Exact Mass306.19
IUPAC Name(3aR,7aR)-1,3-dimethyl-2-[(2S)-1-phenylpropan-2-yl]oxy-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole
SMILESC[C@@H](Cc1ccccc1)OP1N(C)[C@@H]2CCCC[C@H]2N1C
InChIInChI=1S/C17H27N2OP/c1-14(13-15-9-5-4-6-10-15)20-21-18(2)16-11-7-8-12-17(16)19(21)3/h4-6,9-10,14,16-17H,7-8,11-13H2,1-3H3/t14-,16+,17+/m0/s1
InChIKeyINWJWAWENXQTFK-USXIJHARSA-N
XLogP4.05
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,7aR)-1,3-dimethyl-2-[(2S)-1-phenylpropan-2-yl]oxy-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole with MolForge

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Related Compounds

(1S,2R)-1-[[(3aR,7aR)-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]oxy]-N,N-dimethyl-1-phenylpropan-2-amine
CID 15142991
2-cyclohexylpropylbenzene
CID 15846297
[2-(cyclohexylmethyl)-3-methylbutyl]benzene
CID 54237378
N-(cyclopentylmethyl)-1-phenylpropan-2-amine
CID 63012592
1-[2-(cyclohexylmethoxy)propyl]-4-phenylbenzene
CID 71242539
[(E,2S)-4-cyclohexyl-2-methylbut-3-enyl]benzene
CID 11138907
N-cyclopentyloxy-1-phenylpropan-2-amine
CID 83229011
2-cyclohexyl-3-phenylpropan-1-ol
CID 82936977
(2-benzyl-1-cyclopentyl-3-methylbutyl)benzene
CID 173352600
1-(1-phenylpropan-2-yl)piperidine
CID 11321650
(1-chloro-2-phenylethyl)cycloheptane
CID 63542336
1-phenyl-N-(2-piperidin-1-ylethyl)propan-2-amine
CID 114993345

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1,3-dimethyl-2-[(2S)-1-phenylpropan-2-yl]oxy-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole?
The IUPAC name of (3aR,7aR)-1,3-dimethyl-2-[(2S)-1-phenylpropan-2-yl]oxy-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole (CID 23421682) is (3aR,7aR)-1,3-dimethyl-2-[(2S)-1-phenylpropan-2-yl]oxy-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole.
What is the SMILES notation for (3aR,7aR)-1,3-dimethyl-2-[(2S)-1-phenylpropan-2-yl]oxy-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole?
The canonical SMILES for (3aR,7aR)-1,3-dimethyl-2-[(2S)-1-phenylpropan-2-yl]oxy-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole is C[C@@H](Cc1ccccc1)OP1N(C)[C@@H]2CCCC[C@H]2N1C.
What is the InChIKey of (3aR,7aR)-1,3-dimethyl-2-[(2S)-1-phenylpropan-2-yl]oxy-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole?
The InChIKey is INWJWAWENXQTFK-USXIJHARSA-N. The full InChI is InChI=1S/C17H27N2OP/c1-14(13-15-9-5-4-6-10-15)20-21-18(2)16-11-7-8-12-17(16)19(21)3/h4-6,9-10,14,16-17H,7-8,11-13H2,1-3H3/t14-,16+,17+/m0/s1.
What are the key properties of (3aR,7aR)-1,3-dimethyl-2-[(2S)-1-phenylpropan-2-yl]oxy-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole?
(3aR,7aR)-1,3-dimethyl-2-[(2S)-1-phenylpropan-2-yl]oxy-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole has a molecular weight of 306.39 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1,3-dimethyl-2-[(2S)-1-phenylpropan-2-yl]oxy-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole is sourced from PubChem (CID 23421682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).