N-[(7-chloro-1-benzofuran-2-yl)-(1-methylpyrazol-4-yl)methyl]propan-1-amine

C16H18ClN3O — CID 114729059

IUPACN-[(7-chloro-1-benzofuran-2-yl)-(1-methylpyrazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cnn(C)c1)c1cc2cccc(Cl)c2o1
InChIInChI=1S/C16H18ClN3O/c1-3-7-18-15(12-9-19-20(2)10-12)14-8-11-5-4-6-13(17)16(11)21-14/h4-6,8-10,15,18H,3,7H2,1-2H3
InChIKeyPQWZGSZTHLVENN-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.91
Rot. Bonds5

About N-[(7-chloro-1-benzofuran-2-yl)-(1-methylpyrazol-4-yl)methyl]propan-1-amine

N-[(7-chloro-1-benzofuran-2-yl)-(1-methylpyrazol-4-yl)methyl]propan-1-amine (PubChem CID 114729059) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is N-[(7-chloro-1-benzofuran-2-yl)-(1-methylpyrazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(7-chloro-1-benzofuran-2-yl)-(1-methylpyrazol-4-yl)methyl]propan-1-amine
PubChem CID114729059
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC NameN-[(7-chloro-1-benzofuran-2-yl)-(1-methylpyrazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cnn(C)c1)c1cc2cccc(Cl)c2o1
InChIInChI=1S/C16H18ClN3O/c1-3-7-18-15(12-9-19-20(2)10-12)14-8-11-5-4-6-13(17)16(11)21-14/h4-6,8-10,15,18H,3,7H2,1-2H3
InChIKeyPQWZGSZTHLVENN-UHFFFAOYSA-N
XLogP3.91
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(7-methyl-1-benzofuran-2-yl)-(1-methylpyrazol-4-yl)methyl]propan-1-amine
CID 114729058
N-[(7-chloro-1-benzofuran-2-yl)-(1-methylimidazol-4-yl)methyl]propan-1-amine
CID 107977704
N-[(3-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]propan-1-amine
CID 43497323
N-[(7-chloro-1-benzofuran-2-yl)-(1,2,5-thiadiazol-3-yl)methyl]propan-1-amine
CID 105186994
1-(7-chloro-1-benzofuran-2-yl)-2-ethyl-N-propylbutan-1-amine
CID 105048645
N-[(7-chloro-1-benzofuran-2-yl)-(5-methyl-3-pyridinyl)methyl]ethanamine
CID 105187049
N-[1-(7-chloro-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]propan-1-amine
CID 105048576
N-[1-(7-chloro-1-benzofuran-2-yl)-2-methylsulfanylethyl]propan-1-amine
CID 114728426
N-[(5-chlorofuran-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 106691547
1-(7-chloro-1-benzofuran-2-yl)-3,3,3-trifluoro-N-propylpropan-1-amine
CID 114728053
N-[(7-chloro-1-benzofuran-2-yl)-(5-methylfuran-3-yl)methyl]ethanamine
CID 105048573
N-[(2-bromophenyl)-(1-methylpyrazol-4-yl)methyl]propan-1-amine
CID 43497333

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-1-benzofuran-2-yl)-(1-methylpyrazol-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[(7-chloro-1-benzofuran-2-yl)-(1-methylpyrazol-4-yl)methyl]propan-1-amine (CID 114729059) is N-[(7-chloro-1-benzofuran-2-yl)-(1-methylpyrazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(7-chloro-1-benzofuran-2-yl)-(1-methylpyrazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(7-chloro-1-benzofuran-2-yl)-(1-methylpyrazol-4-yl)methyl]propan-1-amine is CCCNC(c1cnn(C)c1)c1cc2cccc(Cl)c2o1.
What is the InChIKey of N-[(7-chloro-1-benzofuran-2-yl)-(1-methylpyrazol-4-yl)methyl]propan-1-amine?
The InChIKey is PQWZGSZTHLVENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-3-7-18-15(12-9-19-20(2)10-12)14-8-11-5-4-6-13(17)16(11)21-14/h4-6,8-10,15,18H,3,7H2,1-2H3.
What are the key properties of N-[(7-chloro-1-benzofuran-2-yl)-(1-methylpyrazol-4-yl)methyl]propan-1-amine?
N-[(7-chloro-1-benzofuran-2-yl)-(1-methylpyrazol-4-yl)methyl]propan-1-amine has a molecular weight of 303.79 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-1-benzofuran-2-yl)-(1-methylpyrazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 114729059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).