1-[(3-tert-butylphenyl)methylamino]-3-(3,3-diphenylpropylamino)propan-2-ol

C29H38N2O — CID 154701599

IUPAC1-[(3-tert-butylphenyl)methylamino]-3-(3,3-diphenylpropylamino)propan-2-ol
SMILESCC(C)(C)c1cccc(CNCC(O)CNCCC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C29H38N2O/c1-29(2,3)26-16-10-11-23(19-26)20-31-22-27(32)21-30-18-17-28(24-12-6-4-7-13-24)25-14-8-5-9-15-25/h4-16,19,27-28,30-32H,17-18,20-22H2,1-3H3
InChIKeyQEVPSMYJQDNACG-UHFFFAOYSA-N
MW430.64 g/mol
LogP5.25
Rot. Bonds11

About 1-[(3-tert-butylphenyl)methylamino]-3-(3,3-diphenylpropylamino)propan-2-ol

1-[(3-tert-butylphenyl)methylamino]-3-(3,3-diphenylpropylamino)propan-2-ol (PubChem CID 154701599) has the molecular formula C29H38N2O and a molecular weight of 430.64 g/mol. Its IUPAC name is 1-[(3-tert-butylphenyl)methylamino]-3-(3,3-diphenylpropylamino)propan-2-ol.

Molecular Properties

Compound Name1-[(3-tert-butylphenyl)methylamino]-3-(3,3-diphenylpropylamino)propan-2-ol
PubChem CID154701599
Molecular FormulaC29H38N2O
Molecular Weight430.64 g/mol
Exact Mass430.30
IUPAC Name1-[(3-tert-butylphenyl)methylamino]-3-(3,3-diphenylpropylamino)propan-2-ol
SMILESCC(C)(C)c1cccc(CNCC(O)CNCCC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C29H38N2O/c1-29(2,3)26-16-10-11-23(19-26)20-31-22-27(32)21-30-18-17-28(24-12-6-4-7-13-24)25-14-8-5-9-15-25/h4-16,19,27-28,30-32H,17-18,20-22H2,1-3H3
InChIKeyQEVPSMYJQDNACG-UHFFFAOYSA-N
XLogP5.25
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.64
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 1-[(3-tert-butylphenyl)methylamino]-3-(3,3-diphenylpropylamino)propan-2-ol?
The IUPAC name of 1-[(3-tert-butylphenyl)methylamino]-3-(3,3-diphenylpropylamino)propan-2-ol (CID 154701599) is 1-[(3-tert-butylphenyl)methylamino]-3-(3,3-diphenylpropylamino)propan-2-ol.
What is the SMILES notation for 1-[(3-tert-butylphenyl)methylamino]-3-(3,3-diphenylpropylamino)propan-2-ol?
The canonical SMILES for 1-[(3-tert-butylphenyl)methylamino]-3-(3,3-diphenylpropylamino)propan-2-ol is CC(C)(C)c1cccc(CNCC(O)CNCCC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 1-[(3-tert-butylphenyl)methylamino]-3-(3,3-diphenylpropylamino)propan-2-ol?
The InChIKey is QEVPSMYJQDNACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O/c1-29(2,3)26-16-10-11-23(19-26)20-31-22-27(32)21-30-18-17-28(24-12-6-4-7-13-24)25-14-8-5-9-15-25/h4-16,19,27-28,30-32H,17-18,20-22H2,1-3H3.
What are the key properties of 1-[(3-tert-butylphenyl)methylamino]-3-(3,3-diphenylpropylamino)propan-2-ol?
1-[(3-tert-butylphenyl)methylamino]-3-(3,3-diphenylpropylamino)propan-2-ol has a molecular weight of 430.64 g/mol, XLogP of 5.25, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-tert-butylphenyl)methylamino]-3-(3,3-diphenylpropylamino)propan-2-ol is sourced from PubChem (CID 154701599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).