(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

C19H32N3OP — CID 15142991

IUPAC(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
SMILESC[C@H]([C@@H](OP1N(C)[C@@H]2CCCC[C@H]2N1C)c1ccccc1)N(C)C
InChIInChI=1S/C19H32N3OP/c1-15(20(2)3)19(16-11-7-6-8-12-16)23-24-21(4)17-13-9-10-14-18(17)22(24)5/h6-8,11-12,15,17-19H,9-10,13-14H2,1-5H3/t15-,17-,18-,19-/m1/s1
InChIKeyZCPBDUADCSJLIP-NXWXRZEISA-N
MW349.46 g/mol
LogP4.11
Rot. Bonds5

About (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

(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 (PubChem CID 15142991) has the molecular formula C19H32N3OP and a molecular weight of 349.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID15142991
Molecular FormulaC19H32N3OP
Molecular Weight349.46 g/mol
Exact Mass349.23
IUPAC Name(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
SMILESC[C@H]([C@@H](OP1N(C)[C@@H]2CCCC[C@H]2N1C)c1ccccc1)N(C)C
InChIInChI=1S/C19H32N3OP/c1-15(20(2)3)19(16-11-7-6-8-12-16)23-24-21(4)17-13-9-10-14-18(17)22(24)5/h6-8,11-12,15,17-19H,9-10,13-14H2,1-5H3/t15-,17-,18-,19-/m1/s1
InChIKeyZCPBDUADCSJLIP-NXWXRZEISA-N
XLogP4.11
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]([C@@H](OP1N(C)[C@@H]2CCCC[C@H]2N1C)c1ccccc1)N(C)C.
What is the InChIKey of (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?
The InChIKey is ZCPBDUADCSJLIP-NXWXRZEISA-N. The full InChI is InChI=1S/C19H32N3OP/c1-15(20(2)3)19(16-11-7-6-8-12-16)23-24-21(4)17-13-9-10-14-18(17)22(24)5/h6-8,11-12,15,17-19H,9-10,13-14H2,1-5H3/t15-,17-,18-,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 349.46 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 15142991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).