N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine

C23H28N4O — CID 131909526

IUPACN-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine
SMILESCOc1ccc(CNCC2(c3ccccc3)CC2(C)C)cc1Cn1cncn1
InChIInChI=1S/C23H28N4O/c1-22(2)14-23(22,20-7-5-4-6-8-20)15-24-12-18-9-10-21(28-3)19(11-18)13-27-17-25-16-26-27/h4-11,16-17,24H,12-15H2,1-3H3
InChIKeyMRZGYFOZEKHUFJ-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.79
Rot. Bonds8

About N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine

N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine (PubChem CID 131909526) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine
PubChem CID131909526
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC NameN-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine
SMILESCOc1ccc(CNCC2(c3ccccc3)CC2(C)C)cc1Cn1cncn1
InChIInChI=1S/C23H28N4O/c1-22(2)14-23(22,20-7-5-4-6-8-20)15-24-12-18-9-10-21(28-3)19(11-18)13-27-17-25-16-26-27/h4-11,16-17,24H,12-15H2,1-3H3
InChIKeyMRZGYFOZEKHUFJ-UHFFFAOYSA-N
XLogP3.79
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

3-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]propan-1-amine
CID 170867990
[2-methoxy-5-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine
CID 65338671
1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-piperidin-4-ylpiperidine
CID 146040890
7-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine
CID 56887902
1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]ethanamine
CID 54927768
N-(furan-3-ylmethyl)-1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-N-methylmethanamine
CID 91796661
N-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-N-methyl-1-thiophen-2-ylethanamine
CID 91769308
1-[5-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethanol
CID 91793001
[1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-pyridin-2-ylmethanone
CID 131952432
(Z)-3-(2-methoxyphenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]prop-2-en-1-amine
CID 98474952
3-[1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-4-yl]-1,2,4-oxadiazole
CID 74240465
2-(2,5-dimethoxyphenyl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 78860159

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine?
The IUPAC name of N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine (CID 131909526) is N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine.
What is the SMILES notation for N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine?
The canonical SMILES for N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine is COc1ccc(CNCC2(c3ccccc3)CC2(C)C)cc1Cn1cncn1.
What is the InChIKey of N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine?
The InChIKey is MRZGYFOZEKHUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O/c1-22(2)14-23(22,20-7-5-4-6-8-20)15-24-12-18-9-10-21(28-3)19(11-18)13-27-17-25-16-26-27/h4-11,16-17,24H,12-15H2,1-3H3.
What are the key properties of N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine?
N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine has a molecular weight of 376.50 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine is sourced from PubChem (CID 131909526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).