1-[2-amino-3-[bis(4-methoxyphenyl)-phenylmethyl]phenyl]propane-1,3-diol

C30H31NO4 — CID 67760078

IUPAC1-[2-amino-3-[bis(4-methoxyphenyl)-phenylmethyl]phenyl]propane-1,3-diol
SMILESCOc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)c2cccc(C(O)CCO)c2N)cc1
InChIInChI=1S/C30H31NO4/c1-34-24-15-11-22(12-16-24)30(21-7-4-3-5-8-21,23-13-17-25(35-2)18-14-23)27-10-6-9-26(29(27)31)28(33)19-20-32/h3-18,28,32-33H,19-20,31H2,1-2H3
InChIKeySNNZNIJTJXDNLR-UHFFFAOYSA-N
MW469.58 g/mol
LogP5.08
Rot. Bonds9

About 1-[2-amino-3-[bis(4-methoxyphenyl)-phenylmethyl]phenyl]propane-1,3-diol

1-[2-amino-3-[bis(4-methoxyphenyl)-phenylmethyl]phenyl]propane-1,3-diol (PubChem CID 67760078) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is 1-[2-amino-3-[bis(4-methoxyphenyl)-phenylmethyl]phenyl]propane-1,3-diol.

Molecular Properties

Compound Name1-[2-amino-3-[bis(4-methoxyphenyl)-phenylmethyl]phenyl]propane-1,3-diol
PubChem CID67760078
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Name1-[2-amino-3-[bis(4-methoxyphenyl)-phenylmethyl]phenyl]propane-1,3-diol
SMILESCOc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)c2cccc(C(O)CCO)c2N)cc1
InChIInChI=1S/C30H31NO4/c1-34-24-15-11-22(12-16-24)30(21-7-4-3-5-8-21,23-13-17-25(35-2)18-14-23)27-10-6-9-26(29(27)31)28(33)19-20-32/h3-18,28,32-33H,19-20,31H2,1-2H3
InChIKeySNNZNIJTJXDNLR-UHFFFAOYSA-N
XLogP5.08
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-3-methoxyphenyl)propane-1,3-diol
CID 105450647
(2R,3R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butane-1,2,3-triol
CID 67864554
4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 22022612
(2S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 58798149
1,1,5,5-tetrakis(4-methoxyphenyl)-1,5-diphenylpentan-3-ol
CID 70004134
1-methoxy-2-[[4-[(4-methoxyphenyl)-phenylmethyl]phenyl]-diphenylmethyl]benzene
CID 123600060
(1S)-1-naphthalen-1-ylpropane-1,3-diol
CID 154706330
1-(4-methoxyphenyl)-1,2,2-triphenylethane-1,2-diol
CID 70611668
(4-methoxyphenyl)-diphenylmethanamine
CID 21477757
1,3-bis[[(4-methoxyphenyl)-diphenylmethyl]amino]propan-2-ol
CID 10579918
1-(2-amino-3-methoxyphenyl)butan-1-ol
CID 105449196
2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethanamine
CID 71339520

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-3-[bis(4-methoxyphenyl)-phenylmethyl]phenyl]propane-1,3-diol?
The IUPAC name of 1-[2-amino-3-[bis(4-methoxyphenyl)-phenylmethyl]phenyl]propane-1,3-diol (CID 67760078) is 1-[2-amino-3-[bis(4-methoxyphenyl)-phenylmethyl]phenyl]propane-1,3-diol.
What is the SMILES notation for 1-[2-amino-3-[bis(4-methoxyphenyl)-phenylmethyl]phenyl]propane-1,3-diol?
The canonical SMILES for 1-[2-amino-3-[bis(4-methoxyphenyl)-phenylmethyl]phenyl]propane-1,3-diol is COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)c2cccc(C(O)CCO)c2N)cc1.
What is the InChIKey of 1-[2-amino-3-[bis(4-methoxyphenyl)-phenylmethyl]phenyl]propane-1,3-diol?
The InChIKey is SNNZNIJTJXDNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4/c1-34-24-15-11-22(12-16-24)30(21-7-4-3-5-8-21,23-13-17-25(35-2)18-14-23)27-10-6-9-26(29(27)31)28(33)19-20-32/h3-18,28,32-33H,19-20,31H2,1-2H3.
What are the key properties of 1-[2-amino-3-[bis(4-methoxyphenyl)-phenylmethyl]phenyl]propane-1,3-diol?
1-[2-amino-3-[bis(4-methoxyphenyl)-phenylmethyl]phenyl]propane-1,3-diol has a molecular weight of 469.58 g/mol, XLogP of 5.08, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-3-[bis(4-methoxyphenyl)-phenylmethyl]phenyl]propane-1,3-diol is sourced from PubChem (CID 67760078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).