5-benzyl-N,N-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-phospholo[3,4-c]pyridin-2-amine

C20H33N2P — CID 134865095

IUPAC5-benzyl-N,N-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-phospholo[3,4-c]pyridin-2-amine
SMILESCC(C)N(C(C)C)P1CC2CCN(Cc3ccccc3)CC2C1
InChIInChI=1S/C20H33N2P/c1-16(2)22(17(3)4)23-14-19-10-11-21(13-20(19)15-23)12-18-8-6-5-7-9-18/h5-9,16-17,19-20H,10-15H2,1-4H3
InChIKeyLVMJVDOCRRGSCQ-UHFFFAOYSA-N
MW332.47 g/mol
LogP4.65
Rot. Bonds5

About 5-benzyl-N,N-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-phospholo[3,4-c]pyridin-2-amine

5-benzyl-N,N-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-phospholo[3,4-c]pyridin-2-amine (PubChem CID 134865095) has the molecular formula C20H33N2P and a molecular weight of 332.47 g/mol. Its IUPAC name is 5-benzyl-N,N-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-phospholo[3,4-c]pyridin-2-amine.

Molecular Properties

Compound Name5-benzyl-N,N-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-phospholo[3,4-c]pyridin-2-amine
PubChem CID134865095
Molecular FormulaC20H33N2P
Molecular Weight332.47 g/mol
Exact Mass332.24
IUPAC Name5-benzyl-N,N-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-phospholo[3,4-c]pyridin-2-amine
SMILESCC(C)N(C(C)C)P1CC2CCN(Cc3ccccc3)CC2C1
InChIInChI=1S/C20H33N2P/c1-16(2)22(17(3)4)23-14-19-10-11-21(13-20(19)15-23)12-18-8-6-5-7-9-18/h5-9,16-17,19-20H,10-15H2,1-4H3
InChIKeyLVMJVDOCRRGSCQ-UHFFFAOYSA-N
XLogP4.65
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,1-dibenzyl-N-propan-2-ylpyrrolidin-3-amine
CID 163258237
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CID 71741811
1-benzyl-3-(2-methylpropoxy)pyrrolidine
CID 67473333
(1R)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanol
CID 96766487
1-benzyl-3-propan-2-ylpiperidin-4-ol
CID 23003711
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
1-(1-benzylpyrrolidin-3-yl)-2-methylpropan-1-amine
CID 82390240
(3R)-1-benzyl-3-methylpyrrolidine;propane
CID 159003320
1-benzyl-3-ethylpyrrolidine
CID 12648208
1-benzyl-N,N,3-trimethylpiperidin-4-amine
CID 71634856
(1R,6R)-3-benzyl-7-oxa-3-azabicyclo[4.2.0]octane
CID 71244864
N'-[(3S)-1-benzylpiperidin-3-yl]-N'-propan-2-ylethane-1,2-diamine
CID 66565104

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N,N-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-phospholo[3,4-c]pyridin-2-amine?
The IUPAC name of 5-benzyl-N,N-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-phospholo[3,4-c]pyridin-2-amine (CID 134865095) is 5-benzyl-N,N-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-phospholo[3,4-c]pyridin-2-amine.
What is the SMILES notation for 5-benzyl-N,N-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-phospholo[3,4-c]pyridin-2-amine?
The canonical SMILES for 5-benzyl-N,N-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-phospholo[3,4-c]pyridin-2-amine is CC(C)N(C(C)C)P1CC2CCN(Cc3ccccc3)CC2C1.
What is the InChIKey of 5-benzyl-N,N-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-phospholo[3,4-c]pyridin-2-amine?
The InChIKey is LVMJVDOCRRGSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N2P/c1-16(2)22(17(3)4)23-14-19-10-11-21(13-20(19)15-23)12-18-8-6-5-7-9-18/h5-9,16-17,19-20H,10-15H2,1-4H3.
What are the key properties of 5-benzyl-N,N-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-phospholo[3,4-c]pyridin-2-amine?
5-benzyl-N,N-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-phospholo[3,4-c]pyridin-2-amine has a molecular weight of 332.47 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N,N-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-phospholo[3,4-c]pyridin-2-amine is sourced from PubChem (CID 134865095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).