N-[(3-chloro-4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine

C14H18ClN3O — CID 79032760

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCOc1ccc(CNCCc2cnn(C)c2)cc1Cl
InChIInChI=1S/C14H18ClN3O/c1-18-10-12(9-17-18)5-6-16-8-11-3-4-14(19-2)13(15)7-11/h3-4,7,9-10,16H,5-6,8H2,1-2H3
InChIKeyWYSRGJDQVDULGO-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.41
Rot. Bonds6

About N-[(3-chloro-4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine

N-[(3-chloro-4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine (PubChem CID 79032760) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
PubChem CID79032760
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCOc1ccc(CNCCc2cnn(C)c2)cc1Cl
InChIInChI=1S/C14H18ClN3O/c1-18-10-12(9-17-18)5-6-16-8-11-3-4-14(19-2)13(15)7-11/h3-4,7,9-10,16H,5-6,8H2,1-2H3
InChIKeyWYSRGJDQVDULGO-UHFFFAOYSA-N
XLogP2.41
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.41
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-chloro-4-methoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694574
N-[(2,5-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730063
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730058
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 80685838
N-[[4-methoxy-3-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]ethanamine
CID 102999613
N-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730059
N-[[3-bromo-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 102999738
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 132843684
4-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]phenol
CID 61238205
N-[(3-chloro-4-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 29241559
1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol
CID 45210391
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-chloro-4-methoxyphenyl)methanamine
CID 65021339

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine (CID 79032760) is N-[(3-chloro-4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine is COc1ccc(CNCCc2cnn(C)c2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
The InChIKey is WYSRGJDQVDULGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-18-10-12(9-17-18)5-6-16-8-11-3-4-14(19-2)13(15)7-11/h3-4,7,9-10,16H,5-6,8H2,1-2H3.
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
N-[(3-chloro-4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine has a molecular weight of 279.77 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 79032760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).