(1S)-1-cyclopentyl-1-(2-methoxyphenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine

C17H24N4O — CID 97113692

IUPAC(1S)-1-cyclopentyl-1-(2-methoxyphenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCOc1ccccc1[C@@H](NCc1ncnn1C)C1CCCC1
InChIInChI=1S/C17H24N4O/c1-21-16(19-12-20-21)11-18-17(13-7-3-4-8-13)14-9-5-6-10-15(14)22-2/h5-6,9-10,12-13,17-18H,3-4,7-8,11H2,1-2H3/t17-/m0/s1
InChIKeyRNDKHDWCKHOSHN-KRWDZBQOSA-N
MW300.41 g/mol
LogP2.84
Rot. Bonds6

About (1S)-1-cyclopentyl-1-(2-methoxyphenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine

(1S)-1-cyclopentyl-1-(2-methoxyphenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine (PubChem CID 97113692) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is (1S)-1-cyclopentyl-1-(2-methoxyphenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name(1S)-1-cyclopentyl-1-(2-methoxyphenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine
PubChem CID97113692
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name(1S)-1-cyclopentyl-1-(2-methoxyphenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCOc1ccccc1[C@@H](NCc1ncnn1C)C1CCCC1
InChIInChI=1S/C17H24N4O/c1-21-16(19-12-20-21)11-18-17(13-7-3-4-8-13)14-9-5-6-10-15(14)22-2/h5-6,9-10,12-13,17-18H,3-4,7-8,11H2,1-2H3/t17-/m0/s1
InChIKeyRNDKHDWCKHOSHN-KRWDZBQOSA-N
XLogP2.84
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-cyclopentyl-1-(2-methoxyphenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
The IUPAC name of (1S)-1-cyclopentyl-1-(2-methoxyphenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine (CID 97113692) is (1S)-1-cyclopentyl-1-(2-methoxyphenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine.
What is the SMILES notation for (1S)-1-cyclopentyl-1-(2-methoxyphenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
The canonical SMILES for (1S)-1-cyclopentyl-1-(2-methoxyphenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine is COc1ccccc1[C@@H](NCc1ncnn1C)C1CCCC1.
What is the InChIKey of (1S)-1-cyclopentyl-1-(2-methoxyphenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
The InChIKey is RNDKHDWCKHOSHN-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H24N4O/c1-21-16(19-12-20-21)11-18-17(13-7-3-4-8-13)14-9-5-6-10-15(14)22-2/h5-6,9-10,12-13,17-18H,3-4,7-8,11H2,1-2H3/t17-/m0/s1.
What are the key properties of (1S)-1-cyclopentyl-1-(2-methoxyphenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
(1S)-1-cyclopentyl-1-(2-methoxyphenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine has a molecular weight of 300.41 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-cyclopentyl-1-(2-methoxyphenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine is sourced from PubChem (CID 97113692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).