(1R,2R)-2-N',2-N'-dimethyl-1-(4-nitrophenyl)-3-trityloxypropane-1,2,2-triamine

C30H32N4O3 — CID 164900865

IUPAC(1R,2R)-2-N',2-N'-dimethyl-1-(4-nitrophenyl)-3-trityloxypropane-1,2,2-triamine
SMILESCN(C)[C@@](N)(COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H](N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H32N4O3/c1-33(2)29(32,28(31)23-18-20-27(21-19-23)34(35)36)22-37-30(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-21,28H,22,31-32H2,1-2H3/t28-,29+/m1/s1
InChIKeyQQPIUXQXXAGQQL-WDYNHAJCSA-N
MW496.61 g/mol
LogP4.82
Rot. Bonds10

About (1R,2R)-2-N',2-N'-dimethyl-1-(4-nitrophenyl)-3-trityloxypropane-1,2,2-triamine

(1R,2R)-2-N',2-N'-dimethyl-1-(4-nitrophenyl)-3-trityloxypropane-1,2,2-triamine (PubChem CID 164900865) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is (1R,2R)-2-N',2-N'-dimethyl-1-(4-nitrophenyl)-3-trityloxypropane-1,2,2-triamine.

Molecular Properties

Compound Name(1R,2R)-2-N',2-N'-dimethyl-1-(4-nitrophenyl)-3-trityloxypropane-1,2,2-triamine
PubChem CID164900865
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Name(1R,2R)-2-N',2-N'-dimethyl-1-(4-nitrophenyl)-3-trityloxypropane-1,2,2-triamine
SMILESCN(C)[C@@](N)(COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H](N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H32N4O3/c1-33(2)29(32,28(31)23-18-20-27(21-19-23)34(35)36)22-37-30(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-21,28H,22,31-32H2,1-2H3/t28-,29+/m1/s1
InChIKeyQQPIUXQXXAGQQL-WDYNHAJCSA-N
XLogP4.82
TPSA107.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(1S,2S)-2-[benzyl(methyl)amino]-1-(4-nitrophenyl)-3-trityloxypropan-1-ol
CID 102357270
1-nitro-4-(2-trityloxyethyl)benzene
CID 17201978
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
(4-nitrophenyl)-phenylmethanamine
CID 19975165
(3R)-3-amino-2,2-dimethyl-3-(4-nitrophenyl)propanoic acid
CID 177432789
[(2R)-2-hydroxy-3-trityloxypropyl] 4-nitrobenzoate
CID 90475561
2-methyl-1-(3-methyl-5-nitrophenyl)-2-phenylpropan-1-amine
CID 43825519
1-nitro-4-(1,1,2,2-tetrabromo-2-phenylethyl)benzene
CID 4025193
1-methyl-1-[(4-nitrophenyl)-phenylmethyl]-2,2-diphenylhydrazine
CID 160842262
N-methyl-4-nitro-N-phenylaniline
CID 11287619
1-N-benzyl-1-(4-nitrophenyl)propane-1,2-diamine
CID 23129118
ethyl (3R)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoate
CID 171238892

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-N',2-N'-dimethyl-1-(4-nitrophenyl)-3-trityloxypropane-1,2,2-triamine?
The IUPAC name of (1R,2R)-2-N',2-N'-dimethyl-1-(4-nitrophenyl)-3-trityloxypropane-1,2,2-triamine (CID 164900865) is (1R,2R)-2-N',2-N'-dimethyl-1-(4-nitrophenyl)-3-trityloxypropane-1,2,2-triamine.
What is the SMILES notation for (1R,2R)-2-N',2-N'-dimethyl-1-(4-nitrophenyl)-3-trityloxypropane-1,2,2-triamine?
The canonical SMILES for (1R,2R)-2-N',2-N'-dimethyl-1-(4-nitrophenyl)-3-trityloxypropane-1,2,2-triamine is CN(C)[C@@](N)(COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H](N)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1R,2R)-2-N',2-N'-dimethyl-1-(4-nitrophenyl)-3-trityloxypropane-1,2,2-triamine?
The InChIKey is QQPIUXQXXAGQQL-WDYNHAJCSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-33(2)29(32,28(31)23-18-20-27(21-19-23)34(35)36)22-37-30(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-21,28H,22,31-32H2,1-2H3/t28-,29+/m1/s1.
What are the key properties of (1R,2R)-2-N',2-N'-dimethyl-1-(4-nitrophenyl)-3-trityloxypropane-1,2,2-triamine?
(1R,2R)-2-N',2-N'-dimethyl-1-(4-nitrophenyl)-3-trityloxypropane-1,2,2-triamine has a molecular weight of 496.61 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-N',2-N'-dimethyl-1-(4-nitrophenyl)-3-trityloxypropane-1,2,2-triamine is sourced from PubChem (CID 164900865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).