(1S,2R)-2-[bis(4-phenylbutyl)amino]-1-phenylpropan-1-ol

C29H37NO — CID 14792574

IUPAC(1S,2R)-2-[bis(4-phenylbutyl)amino]-1-phenylpropan-1-ol
SMILESC[C@H]([C@@H](O)c1ccccc1)N(CCCCc1ccccc1)CCCCc1ccccc1
InChIInChI=1S/C29H37NO/c1-25(29(31)28-21-9-4-10-22-28)30(23-13-11-19-26-15-5-2-6-16-26)24-14-12-20-27-17-7-3-8-18-27/h2-10,15-18,21-22,25,29,31H,11-14,19-20,23-24H2,1H3/t25-,29-/m1/s1
InChIKeyRKJMHOOVDGYHBZ-VAVYLYDRSA-N
MW415.62 g/mol
LogP6.46
Rot. Bonds13

About (1S,2R)-2-[bis(4-phenylbutyl)amino]-1-phenylpropan-1-ol

(1S,2R)-2-[bis(4-phenylbutyl)amino]-1-phenylpropan-1-ol (PubChem CID 14792574) has the molecular formula C29H37NO and a molecular weight of 415.62 g/mol. Its IUPAC name is (1S,2R)-2-[bis(4-phenylbutyl)amino]-1-phenylpropan-1-ol.

Molecular Properties

Compound Name(1S,2R)-2-[bis(4-phenylbutyl)amino]-1-phenylpropan-1-ol
PubChem CID14792574
Molecular FormulaC29H37NO
Molecular Weight415.62 g/mol
Exact Mass415.29
IUPAC Name(1S,2R)-2-[bis(4-phenylbutyl)amino]-1-phenylpropan-1-ol
SMILESC[C@H]([C@@H](O)c1ccccc1)N(CCCCc1ccccc1)CCCCc1ccccc1
InChIInChI=1S/C29H37NO/c1-25(29(31)28-21-9-4-10-22-28)30(23-13-11-19-26-15-5-2-6-16-26)24-14-12-20-27-17-7-3-8-18-27/h2-10,15-18,21-22,25,29,31H,11-14,19-20,23-24H2,1H3/t25-,29-/m1/s1
InChIKeyRKJMHOOVDGYHBZ-VAVYLYDRSA-N
XLogP6.46
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.62
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-[bis(4-phenylbutyl)amino]-1-phenylpropan-1-ol?
The IUPAC name of (1S,2R)-2-[bis(4-phenylbutyl)amino]-1-phenylpropan-1-ol (CID 14792574) is (1S,2R)-2-[bis(4-phenylbutyl)amino]-1-phenylpropan-1-ol.
What is the SMILES notation for (1S,2R)-2-[bis(4-phenylbutyl)amino]-1-phenylpropan-1-ol?
The canonical SMILES for (1S,2R)-2-[bis(4-phenylbutyl)amino]-1-phenylpropan-1-ol is C[C@H]([C@@H](O)c1ccccc1)N(CCCCc1ccccc1)CCCCc1ccccc1.
What is the InChIKey of (1S,2R)-2-[bis(4-phenylbutyl)amino]-1-phenylpropan-1-ol?
The InChIKey is RKJMHOOVDGYHBZ-VAVYLYDRSA-N. The full InChI is InChI=1S/C29H37NO/c1-25(29(31)28-21-9-4-10-22-28)30(23-13-11-19-26-15-5-2-6-16-26)24-14-12-20-27-17-7-3-8-18-27/h2-10,15-18,21-22,25,29,31H,11-14,19-20,23-24H2,1H3/t25-,29-/m1/s1.
What are the key properties of (1S,2R)-2-[bis(4-phenylbutyl)amino]-1-phenylpropan-1-ol?
(1S,2R)-2-[bis(4-phenylbutyl)amino]-1-phenylpropan-1-ol has a molecular weight of 415.62 g/mol, XLogP of 6.46, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-[bis(4-phenylbutyl)amino]-1-phenylpropan-1-ol is sourced from PubChem (CID 14792574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).