N-[3,4-dihydro-2H-chromen-8-yl-(1-methylpyrazol-4-yl)methyl]ethanamine

C16H21N3O — CID 114745509

IUPACN-[3,4-dihydro-2H-chromen-8-yl-(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCCNC(c1cnn(C)c1)c1cccc2c1OCCC2
InChIInChI=1S/C16H21N3O/c1-3-17-15(13-10-18-19(2)11-13)14-8-4-6-12-7-5-9-20-16(12)14/h4,6,8,10-11,15,17H,3,5,7,9H2,1-2H3
InChIKeyQHONKHSFTMBOIY-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.44
Rot. Bonds4

About N-[3,4-dihydro-2H-chromen-8-yl-(1-methylpyrazol-4-yl)methyl]ethanamine

N-[3,4-dihydro-2H-chromen-8-yl-(1-methylpyrazol-4-yl)methyl]ethanamine (PubChem CID 114745509) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is N-[3,4-dihydro-2H-chromen-8-yl-(1-methylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[3,4-dihydro-2H-chromen-8-yl-(1-methylpyrazol-4-yl)methyl]ethanamine
PubChem CID114745509
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC NameN-[3,4-dihydro-2H-chromen-8-yl-(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCCNC(c1cnn(C)c1)c1cccc2c1OCCC2
InChIInChI=1S/C16H21N3O/c1-3-17-15(13-10-18-19(2)11-13)14-8-4-6-12-7-5-9-20-16(12)14/h4,6,8,10-11,15,17H,3,5,7,9H2,1-2H3
InChIKeyQHONKHSFTMBOIY-UHFFFAOYSA-N
XLogP2.44
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3,4-dihydro-2H-chromen-8-yl(pyrimidin-5-yl)methyl]ethanamine
CID 102923918
N-[3,4-dihydro-2H-chromen-8-yl-(4-methylphenyl)methyl]ethanamine
CID 114744929
N-[(4-bromophenyl)-(3,4-dihydro-2H-chromen-8-yl)methyl]ethanamine
CID 114744924
N-[3,4-dihydro-2H-chromen-8-yl(thiophen-3-yl)methyl]ethanamine
CID 114744967
N-[3,4-dihydro-2H-chromen-8-yl(1H-1,2,4-triazol-5-yl)methyl]ethanamine
CID 114745552
N-[2,3-dihydro-1-benzofuran-7-yl(pyrimidin-5-yl)methyl]ethanamine
CID 102923948
N-[3,4-dihydro-2H-chromen-8-yl(furan-2-yl)methyl]ethanamine
CID 114745255
N-[(1-methylpyrazol-4-yl)-naphthalen-1-ylmethyl]ethanamine
CID 43492495
N-[2,3-dihydro-1-benzofuran-7-yl-(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 105189441
N-[2,3-dihydro-1-benzofuran-7-yl-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 102804629
N-[(2,3-dimethylphenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 43492469
N-[3,4-dihydro-2H-chromen-8-yl(pyridazin-4-yl)methyl]propan-1-amine
CID 105187275

Frequently Asked Questions

What is the IUPAC name of N-[3,4-dihydro-2H-chromen-8-yl-(1-methylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[3,4-dihydro-2H-chromen-8-yl-(1-methylpyrazol-4-yl)methyl]ethanamine (CID 114745509) is N-[3,4-dihydro-2H-chromen-8-yl-(1-methylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[3,4-dihydro-2H-chromen-8-yl-(1-methylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[3,4-dihydro-2H-chromen-8-yl-(1-methylpyrazol-4-yl)methyl]ethanamine is CCNC(c1cnn(C)c1)c1cccc2c1OCCC2.
What is the InChIKey of N-[3,4-dihydro-2H-chromen-8-yl-(1-methylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is QHONKHSFTMBOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-3-17-15(13-10-18-19(2)11-13)14-8-4-6-12-7-5-9-20-16(12)14/h4,6,8,10-11,15,17H,3,5,7,9H2,1-2H3.
What are the key properties of N-[3,4-dihydro-2H-chromen-8-yl-(1-methylpyrazol-4-yl)methyl]ethanamine?
N-[3,4-dihydro-2H-chromen-8-yl-(1-methylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 271.36 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-dihydro-2H-chromen-8-yl-(1-methylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 114745509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).