3-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-N-methylpropan-1-amine

C13H20ClNO — CID 115215695

IUPAC3-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-N-methylpropan-1-amine
SMILESCOc1ccc(CN(C)CCCCl)cc1C
InChIInChI=1S/C13H20ClNO/c1-11-9-12(5-6-13(11)16-3)10-15(2)8-4-7-14/h5-6,9H,4,7-8,10H2,1-3H3
InChIKeyUAUQLDVTPOXAGS-UHFFFAOYSA-N
MW241.76 g/mol
LogP3.06
Rot. Bonds6

About 3-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-N-methylpropan-1-amine

3-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-N-methylpropan-1-amine (PubChem CID 115215695) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is 3-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-N-methylpropan-1-amine
PubChem CID115215695
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name3-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-N-methylpropan-1-amine
SMILESCOc1ccc(CN(C)CCCCl)cc1C
InChIInChI=1S/C13H20ClNO/c1-11-9-12(5-6-13(11)16-3)10-15(2)8-4-7-14/h5-6,9H,4,7-8,10H2,1-3H3
InChIKeyUAUQLDVTPOXAGS-UHFFFAOYSA-N
XLogP3.06
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 53.06
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

3-chloro-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-N-methylpropan-1-amine
CID 115215710
2-[(4-methoxy-3-methylphenyl)methyl-methylamino]ethanol
CID 115216225
N-(methoxymethyl)-1-(4-methoxy-3-methylphenyl)-N-methylmethanamine
CID 115258645
3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-N-methylpropan-1-amine
CID 115215694
4-(3-chloropropyl)-1-methoxy-2-methylbenzene
CID 116926643
1-N-[(4-methoxy-3-methylphenyl)methyl]-1-N-methylbutane-1,3-diamine
CID 115199383
3-chloro-N-[(3-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 61417614
3-[(4-ethoxy-3-methylphenyl)methyl-methylamino]propane-1-thiol
CID 115225008
1-N-[(4-methoxy-3-methylphenyl)methyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115135992
2-(2-chloroethoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylethanamine
CID 114242574
N-(methoxymethyl)-2-(4-methoxy-3-methylphenyl)-N-methylethanamine
CID 115258978
3-chloro-N-[(2-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 55136357

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-N-methylpropan-1-amine?
The IUPAC name of 3-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-N-methylpropan-1-amine (CID 115215695) is 3-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-N-methylpropan-1-amine?
The canonical SMILES for 3-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-N-methylpropan-1-amine is COc1ccc(CN(C)CCCCl)cc1C.
What is the InChIKey of 3-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-N-methylpropan-1-amine?
The InChIKey is UAUQLDVTPOXAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-11-9-12(5-6-13(11)16-3)10-15(2)8-4-7-14/h5-6,9H,4,7-8,10H2,1-3H3.
What are the key properties of 3-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-N-methylpropan-1-amine?
3-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-N-methylpropan-1-amine has a molecular weight of 241.76 g/mol, XLogP of 3.06, 6 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-methylphenyl)methyl]-N-methylpropan-1-amine is sourced from PubChem (CID 115215695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).