3-chloro-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-N-methylpropan-1-amine

C15H24ClNO — CID 115215710

IUPAC3-chloro-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-N-methylpropan-1-amine
SMILESCOc1ccc(CN(C)CCCCl)cc1C(C)C
InChIInChI=1S/C15H24ClNO/c1-12(2)14-10-13(6-7-15(14)18-4)11-17(3)9-5-8-16/h6-7,10,12H,5,8-9,11H2,1-4H3
InChIKeyUDMBGERCHSZAGD-UHFFFAOYSA-N
MW269.82 g/mol
LogP3.88
Rot. Bonds7

About 3-chloro-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-N-methylpropan-1-amine

3-chloro-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-N-methylpropan-1-amine (PubChem CID 115215710) has the molecular formula C15H24ClNO and a molecular weight of 269.82 g/mol. Its IUPAC name is 3-chloro-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-chloro-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-N-methylpropan-1-amine
PubChem CID115215710
Molecular FormulaC15H24ClNO
Molecular Weight269.82 g/mol
Exact Mass269.15
IUPAC Name3-chloro-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-N-methylpropan-1-amine
SMILESCOc1ccc(CN(C)CCCCl)cc1C(C)C
InChIInChI=1S/C15H24ClNO/c1-12(2)14-10-13(6-7-15(14)18-4)11-17(3)9-5-8-16/h6-7,10,12H,5,8-9,11H2,1-4H3
InChIKeyUDMBGERCHSZAGD-UHFFFAOYSA-N
XLogP3.88
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.82
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-methoxy-3-propan-2-ylphenyl)methyl-methylamino]butan-1-ol
CID 115217660
3-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-N-methylpropan-1-amine
CID 115215695
N-(chloromethyl)-2-(4-methoxy-3-propan-2-ylphenyl)-N-methylethanamine
CID 115263486
1-[(4-methoxy-3-propan-2-ylphenyl)methyl-methylamino]-2-methylpropan-2-ol
CID 115136999
3-chloro-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propan-1-amine
CID 115215689
3-chloro-N-[(3-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 61417614
N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-N-methyl-2-oxoacetamide
CID 115166361
2-(2-chloroethoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylethanamine
CID 114242574
3-chloro-N-[(2-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 55136357
ethane;4-ethyl-1-methoxy-2-propan-2-ylbenzene
CID 142904344
3-chloro-N-[(4-chlorophenyl)methyl]-N-methylpropan-1-amine
CID 61414656
3-chloro-N-[(4-ethylphenyl)methyl]-N-methylpropan-1-amine
CID 115215688

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-N-methylpropan-1-amine?
The IUPAC name of 3-chloro-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-N-methylpropan-1-amine (CID 115215710) is 3-chloro-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-chloro-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-N-methylpropan-1-amine?
The canonical SMILES for 3-chloro-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-N-methylpropan-1-amine is COc1ccc(CN(C)CCCCl)cc1C(C)C.
What is the InChIKey of 3-chloro-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-N-methylpropan-1-amine?
The InChIKey is UDMBGERCHSZAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO/c1-12(2)14-10-13(6-7-15(14)18-4)11-17(3)9-5-8-16/h6-7,10,12H,5,8-9,11H2,1-4H3.
What are the key properties of 3-chloro-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-N-methylpropan-1-amine?
3-chloro-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-N-methylpropan-1-amine has a molecular weight of 269.82 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-N-methylpropan-1-amine is sourced from PubChem (CID 115215710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).