(1S)-N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-(1-methylpyrazol-4-yl)ethanamine

C17H21N3O — CID 97230556

IUPAC(1S)-N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-(1-methylpyrazol-4-yl)ethanamine
SMILESCc1c([C@H](C)N[C@@H](C)c2cnn(C)c2)oc2ccccc12
InChIInChI=1S/C17H21N3O/c1-11-15-7-5-6-8-16(15)21-17(11)13(3)19-12(2)14-9-18-20(4)10-14/h5-10,12-13,19H,1-4H3/t12-,13-/m0/s1
InChIKeyDZACUUNWAHCIER-STQMWFEESA-N
MW283.38 g/mol
LogP3.89
Rot. Bonds4

About (1S)-N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-(1-methylpyrazol-4-yl)ethanamine

(1S)-N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-(1-methylpyrazol-4-yl)ethanamine (PubChem CID 97230556) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is (1S)-N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-(1-methylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-(1-methylpyrazol-4-yl)ethanamine
PubChem CID97230556
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name(1S)-N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-(1-methylpyrazol-4-yl)ethanamine
SMILESCc1c([C@H](C)N[C@@H](C)c2cnn(C)c2)oc2ccccc12
InChIInChI=1S/C17H21N3O/c1-11-15-7-5-6-8-16(15)21-17(11)13(3)19-12(2)14-9-18-20(4)10-14/h5-10,12-13,19H,1-4H3/t12-,13-/m0/s1
InChIKeyDZACUUNWAHCIER-STQMWFEESA-N
XLogP3.89
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-pyridin-3-ylethanamine
CID 81393232
N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-propan-2-ylpyrazol-4-amine
CID 62904419
N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-(5-methylfuran-2-yl)ethanamine
CID 43781331
N-(dicyclopropylmethyl)-1-(3-methyl-1-benzofuran-2-yl)ethanamine
CID 43768499
1-(furan-2-yl)-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]ethanamine
CID 43776740
(3R,4S)-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120926133
N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 61472055
N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]propan-1-amine
CID 43754997
N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 55808093
1-(3-methyl-1-benzofuran-2-yl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
CID 80684225
4-methyl-3-[1-(3-methyl-1-benzofuran-2-yl)ethylamino]pentan-1-ol
CID 103786449
1-methoxy-3-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]butan-2-amine
CID 65047423

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-(1-methylpyrazol-4-yl)ethanamine?
The IUPAC name of (1S)-N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-(1-methylpyrazol-4-yl)ethanamine (CID 97230556) is (1S)-N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-(1-methylpyrazol-4-yl)ethanamine.
What is the SMILES notation for (1S)-N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-(1-methylpyrazol-4-yl)ethanamine?
The canonical SMILES for (1S)-N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-(1-methylpyrazol-4-yl)ethanamine is Cc1c([C@H](C)N[C@@H](C)c2cnn(C)c2)oc2ccccc12.
What is the InChIKey of (1S)-N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-(1-methylpyrazol-4-yl)ethanamine?
The InChIKey is DZACUUNWAHCIER-STQMWFEESA-N. The full InChI is InChI=1S/C17H21N3O/c1-11-15-7-5-6-8-16(15)21-17(11)13(3)19-12(2)14-9-18-20(4)10-14/h5-10,12-13,19H,1-4H3/t12-,13-/m0/s1.
What are the key properties of (1S)-N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-(1-methylpyrazol-4-yl)ethanamine?
(1S)-N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-(1-methylpyrazol-4-yl)ethanamine has a molecular weight of 283.38 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-(1-methylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 97230556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).