N-(chloromethyl)-2-(4-methoxy-3-propan-2-ylphenyl)-N-methylethanamine

C14H22ClNO — CID 115263486

IUPACN-(chloromethyl)-2-(4-methoxy-3-propan-2-ylphenyl)-N-methylethanamine
SMILESCOc1ccc(CCN(C)CCl)cc1C(C)C
InChIInChI=1S/C14H22ClNO/c1-11(2)13-9-12(5-6-14(13)17-4)7-8-16(3)10-15/h5-6,9,11H,7-8,10H2,1-4H3
InChIKeyDGLSKSLYMAZRJF-UHFFFAOYSA-N
MW255.79 g/mol
LogP3.49
Rot. Bonds6

About N-(chloromethyl)-2-(4-methoxy-3-propan-2-ylphenyl)-N-methylethanamine

N-(chloromethyl)-2-(4-methoxy-3-propan-2-ylphenyl)-N-methylethanamine (PubChem CID 115263486) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is N-(chloromethyl)-2-(4-methoxy-3-propan-2-ylphenyl)-N-methylethanamine.

Molecular Properties

Compound NameN-(chloromethyl)-2-(4-methoxy-3-propan-2-ylphenyl)-N-methylethanamine
PubChem CID115263486
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC NameN-(chloromethyl)-2-(4-methoxy-3-propan-2-ylphenyl)-N-methylethanamine
SMILESCOc1ccc(CCN(C)CCl)cc1C(C)C
InChIInChI=1S/C14H22ClNO/c1-11(2)13-9-12(5-6-14(13)17-4)7-8-16(3)10-15/h5-6,9,11H,7-8,10H2,1-4H3
InChIKeyDGLSKSLYMAZRJF-UHFFFAOYSA-N
XLogP3.49
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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-propan-2-ylphenyl)ethanethiol
CID 82126770
3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine
CID 19926629
1-methoxy-4-(4-methylpentyl)-2-propan-2-ylbenzene
CID 163377100
ethane;4-ethyl-1-methoxy-2-propan-2-ylbenzene
CID 142904344
4-[(4-methoxy-3-propan-2-ylphenyl)methyl-methylamino]butan-1-ol
CID 115217660
2-(3,4-dimethoxyphenyl)-N-ethyl-N-methylethanamine
CID 18789952
5-(4-methoxy-3-propan-2-ylphenyl)pentane-2,3-diol
CID 83926893
3-(4-methoxy-3-propan-2-ylphenyl)-N-methylpropan-1-amine
CID 94683968
1-[(4-methoxy-3-propan-2-ylphenyl)methyl-methylamino]-2-methylpropan-2-ol
CID 115136999
N-(chloromethyl)-N-methyl-2-[4-(2-methylpropyl)phenyl]ethanamine
CID 115263477
N-(chloromethyl)-N-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine
CID 115263460

Frequently Asked Questions

What is the IUPAC name of N-(chloromethyl)-2-(4-methoxy-3-propan-2-ylphenyl)-N-methylethanamine?
The IUPAC name of N-(chloromethyl)-2-(4-methoxy-3-propan-2-ylphenyl)-N-methylethanamine (CID 115263486) is N-(chloromethyl)-2-(4-methoxy-3-propan-2-ylphenyl)-N-methylethanamine.
What is the SMILES notation for N-(chloromethyl)-2-(4-methoxy-3-propan-2-ylphenyl)-N-methylethanamine?
The canonical SMILES for N-(chloromethyl)-2-(4-methoxy-3-propan-2-ylphenyl)-N-methylethanamine is COc1ccc(CCN(C)CCl)cc1C(C)C.
What is the InChIKey of N-(chloromethyl)-2-(4-methoxy-3-propan-2-ylphenyl)-N-methylethanamine?
The InChIKey is DGLSKSLYMAZRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO/c1-11(2)13-9-12(5-6-14(13)17-4)7-8-16(3)10-15/h5-6,9,11H,7-8,10H2,1-4H3.
What are the key properties of N-(chloromethyl)-2-(4-methoxy-3-propan-2-ylphenyl)-N-methylethanamine?
N-(chloromethyl)-2-(4-methoxy-3-propan-2-ylphenyl)-N-methylethanamine has a molecular weight of 255.79 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(chloromethyl)-2-(4-methoxy-3-propan-2-ylphenyl)-N-methylethanamine is sourced from PubChem (CID 115263486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).