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

C14H18ClN3 — CID 82872231

IUPAC1-chloro-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropan-2-amine
SMILESCn1ccc(CNC(CCl)Cc2ccccc2)n1
InChIInChI=1S/C14H18ClN3/c1-18-8-7-13(17-18)11-16-14(10-15)9-12-5-3-2-4-6-12/h2-8,14,16H,9-11H2,1H3
InChIKeyXQGTZZSUARZDKC-UHFFFAOYSA-N
MW263.77 g/mol
LogP2.36
Rot. Bonds6

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

1-chloro-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropan-2-amine (PubChem CID 82872231) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is 1-chloro-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropan-2-amine.

Molecular Properties

Compound Name1-chloro-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropan-2-amine
PubChem CID82872231
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name1-chloro-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropan-2-amine
SMILESCn1ccc(CNC(CCl)Cc2ccccc2)n1
InChIInChI=1S/C14H18ClN3/c1-18-8-7-13(17-18)11-16-14(10-15)9-12-5-3-2-4-6-12/h2-8,14,16H,9-11H2,1H3
InChIKeyXQGTZZSUARZDKC-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

1-(4-chlorophenyl)-N-[(1-methylpyrazol-3-yl)methyl]propan-2-amine
CID 113230700
2-benzyl-3-(1-methylpyrazol-3-yl)propan-1-amine
CID 82877755
2-methyl-N-[(1-methylpyrazol-3-yl)methyl]-1-phenylpropan-2-amine
CID 113343469
N-[(1-methylpyrazol-3-yl)methyl]-1-methylsulfanylbutan-2-amine
CID 115899941
2-cyano-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropanamide
CID 82873118
3-methyl-N-[(1-methylpyrazol-3-yl)methyl]butan-2-amine
CID 78920945
5-chloro-N-[(1-methylpyrazol-3-yl)methyl]pentan-2-amine
CID 82871909
N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropan-1-amine
CID 78920976
1-chloro-N-(3-imidazol-1-ylpropyl)-3-phenylpropan-2-amine
CID 65025528
N-[(2-bromophenyl)methyl]-1-chloro-3-phenylpropan-2-amine
CID 65026156
1-chloro-N-[(3-chlorophenyl)methyl]-3-phenylpropan-2-amine
CID 65025931
2-chloro-N-[(1-methylpyrazol-3-yl)methyl]-2-phenylethanamine
CID 82871683

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropan-2-amine?
The IUPAC name of 1-chloro-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropan-2-amine (CID 82872231) is 1-chloro-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropan-2-amine.
What is the SMILES notation for 1-chloro-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropan-2-amine?
The canonical SMILES for 1-chloro-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropan-2-amine is Cn1ccc(CNC(CCl)Cc2ccccc2)n1.
What is the InChIKey of 1-chloro-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropan-2-amine?
The InChIKey is XQGTZZSUARZDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-18-8-7-13(17-18)11-16-14(10-15)9-12-5-3-2-4-6-12/h2-8,14,16H,9-11H2,1H3.
What are the key properties of 1-chloro-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropan-2-amine?
1-chloro-N-[(1-methylpyrazol-3-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-3-yl)methyl]-3-phenylpropan-2-amine is sourced from PubChem (CID 82872231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).