(1S)-N-[[2-[(2R)-butan-2-yl]oxy-4-methylphenyl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine

C18H27N3O — CID 97323663

IUPAC(1S)-N-[[2-[(2R)-butan-2-yl]oxy-4-methylphenyl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine
SMILESCC[C@@H](C)Oc1cc(C)ccc1CN[C@@H](C)c1cnn(C)c1
InChIInChI=1S/C18H27N3O/c1-6-14(3)22-18-9-13(2)7-8-16(18)10-19-15(4)17-11-20-21(5)12-17/h7-9,11-12,14-15,19H,6,10H2,1-5H3/t14-,15+/m1/s1
InChIKeyLDTQWKRPCJSWQI-CABCVRRESA-N
MW301.43 g/mol
LogP3.76
Rot. Bonds7

About (1S)-N-[[2-[(2R)-butan-2-yl]oxy-4-methylphenyl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine

(1S)-N-[[2-[(2R)-butan-2-yl]oxy-4-methylphenyl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine (PubChem CID 97323663) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is (1S)-N-[[2-[(2R)-butan-2-yl]oxy-4-methylphenyl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[[2-[(2R)-butan-2-yl]oxy-4-methylphenyl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine
PubChem CID97323663
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name(1S)-N-[[2-[(2R)-butan-2-yl]oxy-4-methylphenyl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine
SMILESCC[C@@H](C)Oc1cc(C)ccc1CN[C@@H](C)c1cnn(C)c1
InChIInChI=1S/C18H27N3O/c1-6-14(3)22-18-9-13(2)7-8-16(18)10-19-15(4)17-11-20-21(5)12-17/h7-9,11-12,14-15,19H,6,10H2,1-5H3/t14-,15+/m1/s1
InChIKeyLDTQWKRPCJSWQI-CABCVRRESA-N
XLogP3.76
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-N-[[2-[(2R)-butan-2-yl]oxy-4-methylphenyl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine with MolForge

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Related Compounds

1-(1-methylpyrazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 119138531
N-ethyl-1-(1-methylpyrazol-4-yl)ethanamine
CID 43492401
3-[(2S)-butan-2-yl]oxy-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]aniline
CID 129367586
2-methyl-N-[1-(1-methylpyrazol-4-yl)ethyl]butan-1-amine
CID 62693064
N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-2-(cyclopropylmethylamino)acetamide
CID 119811574
N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine
CID 75431904
N-[(2-methoxy-5-methylphenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 65200292
(1R)-1-(4-methylphenyl)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine
CID 81350265
N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-2-hydroxycyclopentane-1-carboxamide
CID 110016193
1-(1-methylpyrazol-4-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
CID 79224959
4-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]pentanamide
CID 120563702
4-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]butanamide
CID 119339581

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[2-[(2R)-butan-2-yl]oxy-4-methylphenyl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine?
The IUPAC name of (1S)-N-[[2-[(2R)-butan-2-yl]oxy-4-methylphenyl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine (CID 97323663) is (1S)-N-[[2-[(2R)-butan-2-yl]oxy-4-methylphenyl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine.
What is the SMILES notation for (1S)-N-[[2-[(2R)-butan-2-yl]oxy-4-methylphenyl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine?
The canonical SMILES for (1S)-N-[[2-[(2R)-butan-2-yl]oxy-4-methylphenyl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine is CC[C@@H](C)Oc1cc(C)ccc1CN[C@@H](C)c1cnn(C)c1.
What is the InChIKey of (1S)-N-[[2-[(2R)-butan-2-yl]oxy-4-methylphenyl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine?
The InChIKey is LDTQWKRPCJSWQI-CABCVRRESA-N. The full InChI is InChI=1S/C18H27N3O/c1-6-14(3)22-18-9-13(2)7-8-16(18)10-19-15(4)17-11-20-21(5)12-17/h7-9,11-12,14-15,19H,6,10H2,1-5H3/t14-,15+/m1/s1.
What are the key properties of (1S)-N-[[2-[(2R)-butan-2-yl]oxy-4-methylphenyl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine?
(1S)-N-[[2-[(2R)-butan-2-yl]oxy-4-methylphenyl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine has a molecular weight of 301.43 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[2-[(2R)-butan-2-yl]oxy-4-methylphenyl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 97323663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).