3-amino-4,6-bis[4-[ethyl(propan-2-yl)amino]anilino]-2-[(E)-prop-1-enyl]phenol

C31H43N5O — CID 123517193

IUPAC3-amino-4,6-bis[4-[ethyl(propan-2-yl)amino]anilino]-2-[(E)-prop-1-enyl]phenol
SMILESC/C=C/c1c(N)c(Nc2ccc(N(CC)C(C)C)cc2)cc(Nc2ccc(N(CC)C(C)C)cc2)c1O
InChIInChI=1S/C31H43N5O/c1-8-11-27-30(32)28(33-23-12-16-25(17-13-23)35(9-2)21(4)5)20-29(31(27)37)34-24-14-18-26(19-15-24)36(10-3)22(6)7/h8,11-22,33-34,37H,9-10,32H2,1-7H3/b11-8+
InChIKeyRLJVRODIOSZCPG-DHZHZOJOSA-N
MW501.72 g/mol
LogP7.96
Rot. Bonds11

About 3-amino-4,6-bis[4-[ethyl(propan-2-yl)amino]anilino]-2-[(E)-prop-1-enyl]phenol

3-amino-4,6-bis[4-[ethyl(propan-2-yl)amino]anilino]-2-[(E)-prop-1-enyl]phenol (PubChem CID 123517193) has the molecular formula C31H43N5O and a molecular weight of 501.72 g/mol. Its IUPAC name is 3-amino-4,6-bis[4-[ethyl(propan-2-yl)amino]anilino]-2-[(E)-prop-1-enyl]phenol.

Molecular Properties

Compound Name3-amino-4,6-bis[4-[ethyl(propan-2-yl)amino]anilino]-2-[(E)-prop-1-enyl]phenol
PubChem CID123517193
Molecular FormulaC31H43N5O
Molecular Weight501.72 g/mol
Exact Mass501.35
IUPAC Name3-amino-4,6-bis[4-[ethyl(propan-2-yl)amino]anilino]-2-[(E)-prop-1-enyl]phenol
SMILESC/C=C/c1c(N)c(Nc2ccc(N(CC)C(C)C)cc2)cc(Nc2ccc(N(CC)C(C)C)cc2)c1O
InChIInChI=1S/C31H43N5O/c1-8-11-27-30(32)28(33-23-12-16-25(17-13-23)35(9-2)21(4)5)20-29(31(27)37)34-24-14-18-26(19-15-24)36(10-3)22(6)7/h8,11-22,33-34,37H,9-10,32H2,1-7H3/b11-8+
InChIKeyRLJVRODIOSZCPG-DHZHZOJOSA-N
XLogP7.96
TPSA76.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.72
LogP ≤ 57.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4,6-bis[4-[ethyl(propan-2-yl)amino]anilino]-2-[(E)-prop-1-enyl]phenol?
The IUPAC name of 3-amino-4,6-bis[4-[ethyl(propan-2-yl)amino]anilino]-2-[(E)-prop-1-enyl]phenol (CID 123517193) is 3-amino-4,6-bis[4-[ethyl(propan-2-yl)amino]anilino]-2-[(E)-prop-1-enyl]phenol.
What is the SMILES notation for 3-amino-4,6-bis[4-[ethyl(propan-2-yl)amino]anilino]-2-[(E)-prop-1-enyl]phenol?
The canonical SMILES for 3-amino-4,6-bis[4-[ethyl(propan-2-yl)amino]anilino]-2-[(E)-prop-1-enyl]phenol is C/C=C/c1c(N)c(Nc2ccc(N(CC)C(C)C)cc2)cc(Nc2ccc(N(CC)C(C)C)cc2)c1O.
What is the InChIKey of 3-amino-4,6-bis[4-[ethyl(propan-2-yl)amino]anilino]-2-[(E)-prop-1-enyl]phenol?
The InChIKey is RLJVRODIOSZCPG-DHZHZOJOSA-N. The full InChI is InChI=1S/C31H43N5O/c1-8-11-27-30(32)28(33-23-12-16-25(17-13-23)35(9-2)21(4)5)20-29(31(27)37)34-24-14-18-26(19-15-24)36(10-3)22(6)7/h8,11-22,33-34,37H,9-10,32H2,1-7H3/b11-8+.
What are the key properties of 3-amino-4,6-bis[4-[ethyl(propan-2-yl)amino]anilino]-2-[(E)-prop-1-enyl]phenol?
3-amino-4,6-bis[4-[ethyl(propan-2-yl)amino]anilino]-2-[(E)-prop-1-enyl]phenol has a molecular weight of 501.72 g/mol, XLogP of 7.96, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,6-bis[4-[ethyl(propan-2-yl)amino]anilino]-2-[(E)-prop-1-enyl]phenol is sourced from PubChem (CID 123517193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).