N-[(5-methyl-1-tritylimidazol-4-yl)methyl]propan-2-amine

C27H29N3 — CID 19828085

IUPACN-[(5-methyl-1-tritylimidazol-4-yl)methyl]propan-2-amine
SMILESCc1c(CNC(C)C)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29N3/c1-21(2)28-19-26-22(3)30(20-29-26)27(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,20-21,28H,19H2,1-3H3
InChIKeyTYXHRKXWDYCZPO-UHFFFAOYSA-N
MW395.55 g/mol
LogP5.53
Rot. Bonds7

About N-[(5-methyl-1-tritylimidazol-4-yl)methyl]propan-2-amine

N-[(5-methyl-1-tritylimidazol-4-yl)methyl]propan-2-amine (PubChem CID 19828085) has the molecular formula C27H29N3 and a molecular weight of 395.55 g/mol. Its IUPAC name is N-[(5-methyl-1-tritylimidazol-4-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(5-methyl-1-tritylimidazol-4-yl)methyl]propan-2-amine
PubChem CID19828085
Molecular FormulaC27H29N3
Molecular Weight395.55 g/mol
Exact Mass395.24
IUPAC NameN-[(5-methyl-1-tritylimidazol-4-yl)methyl]propan-2-amine
SMILESCc1c(CNC(C)C)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29N3/c1-21(2)28-19-26-22(3)30(20-29-26)27(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,20-21,28H,19H2,1-3H3
InChIKeyTYXHRKXWDYCZPO-UHFFFAOYSA-N
XLogP5.53
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1-tritylimidazol-4-yl)methyl]propan-2-amine?
The IUPAC name of N-[(5-methyl-1-tritylimidazol-4-yl)methyl]propan-2-amine (CID 19828085) is N-[(5-methyl-1-tritylimidazol-4-yl)methyl]propan-2-amine.
What is the SMILES notation for N-[(5-methyl-1-tritylimidazol-4-yl)methyl]propan-2-amine?
The canonical SMILES for N-[(5-methyl-1-tritylimidazol-4-yl)methyl]propan-2-amine is Cc1c(CNC(C)C)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(5-methyl-1-tritylimidazol-4-yl)methyl]propan-2-amine?
The InChIKey is TYXHRKXWDYCZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3/c1-21(2)28-19-26-22(3)30(20-29-26)27(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,20-21,28H,19H2,1-3H3.
What are the key properties of N-[(5-methyl-1-tritylimidazol-4-yl)methyl]propan-2-amine?
N-[(5-methyl-1-tritylimidazol-4-yl)methyl]propan-2-amine has a molecular weight of 395.55 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1-tritylimidazol-4-yl)methyl]propan-2-amine is sourced from PubChem (CID 19828085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).