(2S)-N,N-bis(diphenylphosphanyl)-3-methylbutan-2-amine

C29H31NP2 — CID 139074319

IUPAC(2S)-N,N-bis(diphenylphosphanyl)-3-methylbutan-2-amine
SMILESCC(C)[C@H](C)N(P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31NP2/c1-24(2)25(3)30(31(26-16-8-4-9-17-26)27-18-10-5-11-19-27)32(28-20-12-6-13-21-28)29-22-14-7-15-23-29/h4-25H,1-3H3/t25-/m0/s1
InChIKeyVSFRKLMGBIYIRT-VWLOTQADSA-N
MW455.52 g/mol
LogP6.43
Rot. Bonds8

About (2S)-N,N-bis(diphenylphosphanyl)-3-methylbutan-2-amine

(2S)-N,N-bis(diphenylphosphanyl)-3-methylbutan-2-amine (PubChem CID 139074319) has the molecular formula C29H31NP2 and a molecular weight of 455.52 g/mol. Its IUPAC name is (2S)-N,N-bis(diphenylphosphanyl)-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2S)-N,N-bis(diphenylphosphanyl)-3-methylbutan-2-amine
PubChem CID139074319
Molecular FormulaC29H31NP2
Molecular Weight455.52 g/mol
Exact Mass455.19
IUPAC Name(2S)-N,N-bis(diphenylphosphanyl)-3-methylbutan-2-amine
SMILESCC(C)[C@H](C)N(P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31NP2/c1-24(2)25(3)30(31(26-16-8-4-9-17-26)27-18-10-5-11-19-27)32(28-20-12-6-13-21-28)29-22-14-7-15-23-29/h4-25H,1-3H3/t25-/m0/s1
InChIKeyVSFRKLMGBIYIRT-VWLOTQADSA-N
XLogP6.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-bis(diphenylphosphanyl)-3-methylbutan-2-amine?
The IUPAC name of (2S)-N,N-bis(diphenylphosphanyl)-3-methylbutan-2-amine (CID 139074319) is (2S)-N,N-bis(diphenylphosphanyl)-3-methylbutan-2-amine.
What is the SMILES notation for (2S)-N,N-bis(diphenylphosphanyl)-3-methylbutan-2-amine?
The canonical SMILES for (2S)-N,N-bis(diphenylphosphanyl)-3-methylbutan-2-amine is CC(C)[C@H](C)N(P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-N,N-bis(diphenylphosphanyl)-3-methylbutan-2-amine?
The InChIKey is VSFRKLMGBIYIRT-VWLOTQADSA-N. The full InChI is InChI=1S/C29H31NP2/c1-24(2)25(3)30(31(26-16-8-4-9-17-26)27-18-10-5-11-19-27)32(28-20-12-6-13-21-28)29-22-14-7-15-23-29/h4-25H,1-3H3/t25-/m0/s1.
What are the key properties of (2S)-N,N-bis(diphenylphosphanyl)-3-methylbutan-2-amine?
(2S)-N,N-bis(diphenylphosphanyl)-3-methylbutan-2-amine has a molecular weight of 455.52 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-bis(diphenylphosphanyl)-3-methylbutan-2-amine is sourced from PubChem (CID 139074319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).