1-chloro-N-[(1-methylpyrazol-4-yl)methyl]-3-phenylpropan-2-amine

C14H18ClN3 — CID 65026211

IUPAC1-chloro-N-[(1-methylpyrazol-4-yl)methyl]-3-phenylpropan-2-amine
SMILESCn1cc(CNC(CCl)Cc2ccccc2)cn1
InChIInChI=1S/C14H18ClN3/c1-18-11-13(10-17-18)9-16-14(8-15)7-12-5-3-2-4-6-12/h2-6,10-11,14,16H,7-9H2,1H3
InChIKeyHYQWKQUUDCFTRG-UHFFFAOYSA-N
MW263.77 g/mol
LogP2.36
Rot. Bonds6

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

1-chloro-N-[(1-methylpyrazol-4-yl)methyl]-3-phenylpropan-2-amine (PubChem CID 65026211) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is 1-chloro-N-[(1-methylpyrazol-4-yl)methyl]-3-phenylpropan-2-amine.

Molecular Properties

Compound Name1-chloro-N-[(1-methylpyrazol-4-yl)methyl]-3-phenylpropan-2-amine
PubChem CID65026211
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name1-chloro-N-[(1-methylpyrazol-4-yl)methyl]-3-phenylpropan-2-amine
SMILESCn1cc(CNC(CCl)Cc2ccccc2)cn1
InChIInChI=1S/C14H18ClN3/c1-18-11-13(10-17-18)9-16-14(8-15)7-12-5-3-2-4-6-12/h2-6,10-11,14,16H,7-9H2,1H3
InChIKeyHYQWKQUUDCFTRG-UHFFFAOYSA-N
XLogP2.36
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-1-(1-methylpyrazol-4-yl)propan-2-amine
CID 122157851
1-chloro-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropan-2-amine
CID 82872231
N-[(1-methylpyrazol-4-yl)methyl]-1-phenylmethanamine;hydrochloride
CID 126966764
N-methyl-1-(1-methylpyrazol-4-yl)-4-phenylbutan-2-amine
CID 62126117
(2S)-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-3-phenylpropan-1-ol
CID 107862327
(2R)-3-phenyl-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]propan-1-ol
CID 104922922
2-[(1-ethylpyrazol-4-yl)methylamino]-3-phenylpropan-1-ol
CID 63261204
2-benzyl-4-(1-methylpyrazol-4-yl)-N-propan-2-ylbutan-1-amine
CID 103014294
4-chloro-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine
CID 83187892
1-chloro-N-[(3-chlorophenyl)methyl]-3-phenylpropan-2-amine
CID 65025931
1-chloro-N-[(3-fluorophenyl)methyl]-3-phenylpropan-2-amine
CID 65025476
N-[(1-methylpyrazol-4-yl)methyl]-2-phenylethanamine;hydrochloride
CID 126966836

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(1-methylpyrazol-4-yl)methyl]-3-phenylpropan-2-amine?
The IUPAC name of 1-chloro-N-[(1-methylpyrazol-4-yl)methyl]-3-phenylpropan-2-amine (CID 65026211) is 1-chloro-N-[(1-methylpyrazol-4-yl)methyl]-3-phenylpropan-2-amine.
What is the SMILES notation for 1-chloro-N-[(1-methylpyrazol-4-yl)methyl]-3-phenylpropan-2-amine?
The canonical SMILES for 1-chloro-N-[(1-methylpyrazol-4-yl)methyl]-3-phenylpropan-2-amine is Cn1cc(CNC(CCl)Cc2ccccc2)cn1.
What is the InChIKey of 1-chloro-N-[(1-methylpyrazol-4-yl)methyl]-3-phenylpropan-2-amine?
The InChIKey is HYQWKQUUDCFTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-18-11-13(10-17-18)9-16-14(8-15)7-12-5-3-2-4-6-12/h2-6,10-11,14,16H,7-9H2,1H3.
What are the key properties of 1-chloro-N-[(1-methylpyrazol-4-yl)methyl]-3-phenylpropan-2-amine?
1-chloro-N-[(1-methylpyrazol-4-yl)methyl]-3-phenylpropan-2-amine has a molecular weight of 263.77 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(1-methylpyrazol-4-yl)methyl]-3-phenylpropan-2-amine is sourced from PubChem (CID 65026211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).