2-[(1S)-1-[[2-[(2,4,6-trimethylanilino)methyl]naphthalen-1-yl]amino]ethyl]phenol

C28H30N2O — CID 71049445

IUPAC2-[(1S)-1-[[2-[(2,4,6-trimethylanilino)methyl]naphthalen-1-yl]amino]ethyl]phenol
SMILESCc1cc(C)c(NCc2ccc3ccccc3c2N[C@@H](C)c2ccccc2O)c(C)c1
InChIInChI=1S/C28H30N2O/c1-18-15-19(2)27(20(3)16-18)29-17-23-14-13-22-9-5-6-11-25(22)28(23)30-21(4)24-10-7-8-12-26(24)31/h5-16,21,29-31H,17H2,1-4H3/t21-/m0/s1
InChIKeyPCDGJTOWZMHAOQ-NRFANRHFSA-N
MW410.56 g/mol
LogP7.26
Rot. Bonds6

About 2-[(1S)-1-[[2-[(2,4,6-trimethylanilino)methyl]naphthalen-1-yl]amino]ethyl]phenol

2-[(1S)-1-[[2-[(2,4,6-trimethylanilino)methyl]naphthalen-1-yl]amino]ethyl]phenol (PubChem CID 71049445) has the molecular formula C28H30N2O and a molecular weight of 410.56 g/mol. Its IUPAC name is 2-[(1S)-1-[[2-[(2,4,6-trimethylanilino)methyl]naphthalen-1-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name2-[(1S)-1-[[2-[(2,4,6-trimethylanilino)methyl]naphthalen-1-yl]amino]ethyl]phenol
PubChem CID71049445
Molecular FormulaC28H30N2O
Molecular Weight410.56 g/mol
Exact Mass410.24
IUPAC Name2-[(1S)-1-[[2-[(2,4,6-trimethylanilino)methyl]naphthalen-1-yl]amino]ethyl]phenol
SMILESCc1cc(C)c(NCc2ccc3ccccc3c2N[C@@H](C)c2ccccc2O)c(C)c1
InChIInChI=1S/C28H30N2O/c1-18-15-19(2)27(20(3)16-18)29-17-23-14-13-22-9-5-6-11-25(22)28(23)30-21(4)24-10-7-8-12-26(24)31/h5-16,21,29-31H,17H2,1-4H3/t21-/m0/s1
InChIKeyPCDGJTOWZMHAOQ-NRFANRHFSA-N
XLogP7.26
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[2-[(2,4,6-trimethylanilino)methyl]naphthalen-1-yl]amino]ethyl]phenol?
The IUPAC name of 2-[(1S)-1-[[2-[(2,4,6-trimethylanilino)methyl]naphthalen-1-yl]amino]ethyl]phenol (CID 71049445) is 2-[(1S)-1-[[2-[(2,4,6-trimethylanilino)methyl]naphthalen-1-yl]amino]ethyl]phenol.
What is the SMILES notation for 2-[(1S)-1-[[2-[(2,4,6-trimethylanilino)methyl]naphthalen-1-yl]amino]ethyl]phenol?
The canonical SMILES for 2-[(1S)-1-[[2-[(2,4,6-trimethylanilino)methyl]naphthalen-1-yl]amino]ethyl]phenol is Cc1cc(C)c(NCc2ccc3ccccc3c2N[C@@H](C)c2ccccc2O)c(C)c1.
What is the InChIKey of 2-[(1S)-1-[[2-[(2,4,6-trimethylanilino)methyl]naphthalen-1-yl]amino]ethyl]phenol?
The InChIKey is PCDGJTOWZMHAOQ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H30N2O/c1-18-15-19(2)27(20(3)16-18)29-17-23-14-13-22-9-5-6-11-25(22)28(23)30-21(4)24-10-7-8-12-26(24)31/h5-16,21,29-31H,17H2,1-4H3/t21-/m0/s1.
What are the key properties of 2-[(1S)-1-[[2-[(2,4,6-trimethylanilino)methyl]naphthalen-1-yl]amino]ethyl]phenol?
2-[(1S)-1-[[2-[(2,4,6-trimethylanilino)methyl]naphthalen-1-yl]amino]ethyl]phenol has a molecular weight of 410.56 g/mol, XLogP of 7.26, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[2-[(2,4,6-trimethylanilino)methyl]naphthalen-1-yl]amino]ethyl]phenol is sourced from PubChem (CID 71049445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).