N-[[1-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine

C14H17Cl2N3O — CID 107310255

IUPACN-[[1-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccn(Cc2cccc(Cl)c2Cl)n1
InChIInChI=1S/C14H17Cl2N3O/c1-20-8-6-17-9-12-5-7-19(18-12)10-11-3-2-4-13(15)14(11)16/h2-5,7,17H,6,8-10H2,1H3
InChIKeyWZIMTPBQXZAULT-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.97
Rot. Bonds7

About N-[[1-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine

N-[[1-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine (PubChem CID 107310255) has the molecular formula C14H17Cl2N3O and a molecular weight of 314.22 g/mol. Its IUPAC name is N-[[1-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine
PubChem CID107310255
Molecular FormulaC14H17Cl2N3O
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC NameN-[[1-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccn(Cc2cccc(Cl)c2Cl)n1
InChIInChI=1S/C14H17Cl2N3O/c1-20-8-6-17-9-12-5-7-19(18-12)10-11-3-2-4-13(15)14(11)16/h2-5,7,17H,6,8-10H2,1H3
InChIKeyWZIMTPBQXZAULT-UHFFFAOYSA-N
XLogP2.97
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[(2,3-dichlorophenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 107309883
N-[[1-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-2-methylpropan-2-amine
CID 107310253
N-[[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 114934371
2-(2,3-dichlorophenyl)-N-(2-methoxyethyl)ethanamine
CID 62800794
2-methoxy-N-[[1-(2-propan-2-ylsulfonylethyl)pyrazol-3-yl]methyl]ethanamine
CID 106732070
N-[(2,3-dichlorophenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 28721775
N-[[1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 115334657
N-[[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 102859471
N-[(3-chloro-2-methoxyphenyl)methyl]-2-methoxyethanamine
CID 112610577
1-(2,3-dichlorophenyl)-3-(2-methoxyethylamino)propan-2-one
CID 107311411
N-[[1-(4-bromo-2,3-dichlorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 107794586
N-[[1-(3-ethylsulfonylpropyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 65097306

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine (CID 107310255) is N-[[1-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine is COCCNCc1ccn(Cc2cccc(Cl)c2Cl)n1.
What is the InChIKey of N-[[1-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine?
The InChIKey is WZIMTPBQXZAULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O/c1-20-8-6-17-9-12-5-7-19(18-12)10-11-3-2-4-13(15)14(11)16/h2-5,7,17H,6,8-10H2,1H3.
What are the key properties of N-[[1-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine?
N-[[1-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine has a molecular weight of 314.22 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 107310255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).