N-[[3-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-1-amine

C16H22ClN3O — CID 102999936

IUPACN-[[3-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(Cl)c1OCCc1cnn(C)c1
InChIInChI=1S/C16H22ClN3O/c1-3-8-18-11-14-5-4-6-15(17)16(14)21-9-7-13-10-19-20(2)12-13/h4-6,10,12,18H,3,7-9,11H2,1-2H3
InChIKeyPVBSASRLWGZJMC-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.19
Rot. Bonds8

About N-[[3-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-1-amine

N-[[3-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-1-amine (PubChem CID 102999936) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is N-[[3-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-1-amine
PubChem CID102999936
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC NameN-[[3-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(Cl)c1OCCc1cnn(C)c1
InChIInChI=1S/C16H22ClN3O/c1-3-8-18-11-14-5-4-6-15(17)16(14)21-9-7-13-10-19-20(2)12-13/h4-6,10,12,18H,3,7-9,11H2,1-2H3
InChIKeyPVBSASRLWGZJMC-UHFFFAOYSA-N
XLogP3.19
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.19
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-[[3-fluoro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine
CID 115953397
N-[[5-methyl-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 102999785
N-methyl-1-[3-methyl-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanamine
CID 102999924
N-[[3-chloro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine
CID 115953152
N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730122
N-[[3-bromo-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 102999738
1-[3-methoxy-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-methylmethanamine
CID 102999649
N-[[3-chloro-2-(2-phenylethoxy)phenyl]methyl]ethanamine
CID 115952890
4-[2-chloro-6-(propylaminomethyl)phenoxy]butanenitrile
CID 112609440
N-[[3-fluoro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-2-amine
CID 102999952
methyl 4-[2-chloro-6-(propylaminomethyl)phenoxy]butanoate
CID 115953074
N-[[5-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]ethanamine
CID 102999588

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-1-amine (CID 102999936) is N-[[3-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-1-amine is CCCNCc1cccc(Cl)c1OCCc1cnn(C)c1.
What is the InChIKey of N-[[3-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-1-amine?
The InChIKey is PVBSASRLWGZJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-3-8-18-11-14-5-4-6-15(17)16(14)21-9-7-13-10-19-20(2)12-13/h4-6,10,12,18H,3,7-9,11H2,1-2H3.
What are the key properties of N-[[3-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-1-amine?
N-[[3-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-1-amine has a molecular weight of 307.82 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 102999936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).