1-(6,8-dichloro-2H-chromen-3-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine

C17H19Cl2N3O — CID 119108472

IUPAC1-(6,8-dichloro-2H-chromen-3-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
SMILESCc1nn(C)c(C)c1CNCC1=Cc2cc(Cl)cc(Cl)c2OC1
InChIInChI=1S/C17H19Cl2N3O/c1-10-15(11(2)22(3)21-10)8-20-7-12-4-13-5-14(18)6-16(19)17(13)23-9-12/h4-6,20H,7-9H2,1-3H3
InChIKeyATHBMCVTVPOSSP-UHFFFAOYSA-N
MW352.27 g/mol
LogP3.91
Rot. Bonds4

About 1-(6,8-dichloro-2H-chromen-3-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine

1-(6,8-dichloro-2H-chromen-3-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine (PubChem CID 119108472) has the molecular formula C17H19Cl2N3O and a molecular weight of 352.27 g/mol. Its IUPAC name is 1-(6,8-dichloro-2H-chromen-3-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(6,8-dichloro-2H-chromen-3-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
PubChem CID119108472
Molecular FormulaC17H19Cl2N3O
Molecular Weight352.27 g/mol
Exact Mass351.09
IUPAC Name1-(6,8-dichloro-2H-chromen-3-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
SMILESCc1nn(C)c(C)c1CNCC1=Cc2cc(Cl)cc(Cl)c2OC1
InChIInChI=1S/C17H19Cl2N3O/c1-10-15(11(2)22(3)21-10)8-20-7-12-4-13-5-14(18)6-16(19)17(13)23-9-12/h4-6,20H,7-9H2,1-3H3
InChIKeyATHBMCVTVPOSSP-UHFFFAOYSA-N
XLogP3.91
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dichlorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 79006355
1-(4-chlorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 28738492
2-chloro-4-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]phenol
CID 78960630
2-(2,4-dichlorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
CID 30054388
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952613
1-(5-methyl-3-pyridinyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 103864327
1-(4-bromothiophen-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 60957957
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]methanamine
CID 71851869
5-chloro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrimidin-2-amine
CID 79556372
1-pyridin-4-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 28670467
2,5-dichloro-4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 115755792
2,6-dichloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenol
CID 107678888

Frequently Asked Questions

What is the IUPAC name of 1-(6,8-dichloro-2H-chromen-3-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(6,8-dichloro-2H-chromen-3-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine (CID 119108472) is 1-(6,8-dichloro-2H-chromen-3-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(6,8-dichloro-2H-chromen-3-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(6,8-dichloro-2H-chromen-3-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine is Cc1nn(C)c(C)c1CNCC1=Cc2cc(Cl)cc(Cl)c2OC1.
What is the InChIKey of 1-(6,8-dichloro-2H-chromen-3-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine?
The InChIKey is ATHBMCVTVPOSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O/c1-10-15(11(2)22(3)21-10)8-20-7-12-4-13-5-14(18)6-16(19)17(13)23-9-12/h4-6,20H,7-9H2,1-3H3.
What are the key properties of 1-(6,8-dichloro-2H-chromen-3-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine?
1-(6,8-dichloro-2H-chromen-3-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine has a molecular weight of 352.27 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,8-dichloro-2H-chromen-3-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 119108472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).