(1S,3R)-N-butyl-N-diphenylphosphanyl-1,3-diethyl-1,3-dihydroisophosphindol-2-amine

C28H35NP2 — CID 134344233

IUPAC(1S,3R)-N-butyl-N-diphenylphosphanyl-1,3-diethyl-1,3-dihydroisophosphindol-2-amine
SMILESCCCCN(P(c1ccccc1)c1ccccc1)P1[C@H](CC)c2ccccc2[C@@H]1CC
InChIInChI=1S/C28H35NP2/c1-4-7-22-29(30(23-16-10-8-11-17-23)24-18-12-9-13-19-24)31-27(5-2)25-20-14-15-21-26(25)28(31)6-3/h8-21,27-28H,4-7,22H2,1-3H3/t27-,28+,31?
InChIKeyTVQUBRNRVQLKBS-SWRQNJEFSA-N
MW447.54 g/mol
LogP8.15
Rot. Bonds9

About (1S,3R)-N-butyl-N-diphenylphosphanyl-1,3-diethyl-1,3-dihydroisophosphindol-2-amine

(1S,3R)-N-butyl-N-diphenylphosphanyl-1,3-diethyl-1,3-dihydroisophosphindol-2-amine (PubChem CID 134344233) has the molecular formula C28H35NP2 and a molecular weight of 447.54 g/mol. Its IUPAC name is (1S,3R)-N-butyl-N-diphenylphosphanyl-1,3-diethyl-1,3-dihydroisophosphindol-2-amine.

Molecular Properties

Compound Name(1S,3R)-N-butyl-N-diphenylphosphanyl-1,3-diethyl-1,3-dihydroisophosphindol-2-amine
PubChem CID134344233
Molecular FormulaC28H35NP2
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name(1S,3R)-N-butyl-N-diphenylphosphanyl-1,3-diethyl-1,3-dihydroisophosphindol-2-amine
SMILESCCCCN(P(c1ccccc1)c1ccccc1)P1[C@H](CC)c2ccccc2[C@@H]1CC
InChIInChI=1S/C28H35NP2/c1-4-7-22-29(30(23-16-10-8-11-17-23)24-18-12-9-13-19-24)31-27(5-2)25-20-14-15-21-26(25)28(31)6-3/h8-21,27-28H,4-7,22H2,1-3H3/t27-,28+,31?
InChIKeyTVQUBRNRVQLKBS-SWRQNJEFSA-N
XLogP8.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R,5S)-N-butyl-N-diphenylphosphanyl-2,5-diphenylphospholan-1-amine
CID 134344067
(2S,5S)-N-butyl-N-[naphthalen-1-yl(phenyl)phosphanyl]-2,5-diphenylphospholan-1-amine
CID 138466205
(2R,5R)-N-bis(3,5-difluorophenyl)phosphanyl-N-butyl-2,5-diphenylphospholan-1-amine
CID 134344325
N-bis(3,4,5-trifluorophenyl)phosphanyl-N-butyl-2,5-diphenylphospholan-1-amine
CID 140850127
N-butyl-N-di(thiophen-3-yl)phosphanyl-2,5-diphenylphospholan-1-amine
CID 140850176
(2S,5S)-N-butyl-N-dinaphthalen-2-ylphosphanyl-2,5-diphenylphospholan-1-amine
CID 139332412
(2R,5R)-N-butyl-N-diphenylphosphanyl-2,5-diphenylphospholan-1-amine;(2R,5R)-N-butyl-2,5-diphenylphospholan-1-amine;iodo(diphenyl)phosphane;methane
CID 157448655
(2S,5S)-N-butyl-N-diethylphosphanyl-2,5-diphenylphospholan-1-amine
CID 138466209
N,N-bis(diphenylphosphanyl)hexan-1-amine
CID 88592099
N-[chloro(phenyl)phosphanyl]-N-diphenylphosphanylbutan-1-amine
CID 118967803
(2S,5S)-N-bis(2,3,4,5,6-pentafluorophenyl)phosphanyl-N-butyl-2,5-diphenylphospholan-1-amine
CID 134344248
(2R,5R)-N-bis(2-methoxyphenyl)phosphanyl-N-butyl-2,5-diethylphospholan-1-amine
CID 139305496

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-N-butyl-N-diphenylphosphanyl-1,3-diethyl-1,3-dihydroisophosphindol-2-amine?
The IUPAC name of (1S,3R)-N-butyl-N-diphenylphosphanyl-1,3-diethyl-1,3-dihydroisophosphindol-2-amine (CID 134344233) is (1S,3R)-N-butyl-N-diphenylphosphanyl-1,3-diethyl-1,3-dihydroisophosphindol-2-amine.
What is the SMILES notation for (1S,3R)-N-butyl-N-diphenylphosphanyl-1,3-diethyl-1,3-dihydroisophosphindol-2-amine?
The canonical SMILES for (1S,3R)-N-butyl-N-diphenylphosphanyl-1,3-diethyl-1,3-dihydroisophosphindol-2-amine is CCCCN(P(c1ccccc1)c1ccccc1)P1[C@H](CC)c2ccccc2[C@@H]1CC.
What is the InChIKey of (1S,3R)-N-butyl-N-diphenylphosphanyl-1,3-diethyl-1,3-dihydroisophosphindol-2-amine?
The InChIKey is TVQUBRNRVQLKBS-SWRQNJEFSA-N. The full InChI is InChI=1S/C28H35NP2/c1-4-7-22-29(30(23-16-10-8-11-17-23)24-18-12-9-13-19-24)31-27(5-2)25-20-14-15-21-26(25)28(31)6-3/h8-21,27-28H,4-7,22H2,1-3H3/t27-,28+,31?.
What are the key properties of (1S,3R)-N-butyl-N-diphenylphosphanyl-1,3-diethyl-1,3-dihydroisophosphindol-2-amine?
(1S,3R)-N-butyl-N-diphenylphosphanyl-1,3-diethyl-1,3-dihydroisophosphindol-2-amine has a molecular weight of 447.54 g/mol, XLogP of 8.15, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-N-butyl-N-diphenylphosphanyl-1,3-diethyl-1,3-dihydroisophosphindol-2-amine is sourced from PubChem (CID 134344233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).