2-(chloromethyl)-2-ethyl-N-[(2-methoxy-5-methylphenyl)methyl]butan-1-amine

C16H26ClNO — CID 114164282

IUPAC2-(chloromethyl)-2-ethyl-N-[(2-methoxy-5-methylphenyl)methyl]butan-1-amine
SMILESCCC(CC)(CCl)CNCc1cc(C)ccc1OC
InChIInChI=1S/C16H26ClNO/c1-5-16(6-2,11-17)12-18-10-14-9-13(3)7-8-15(14)19-4/h7-9,18H,5-6,10-12H2,1-4H3
InChIKeyQBQVTVCUARMFJU-UHFFFAOYSA-N
MW283.84 g/mol
LogP4.14
Rot. Bonds8

About 2-(chloromethyl)-2-ethyl-N-[(2-methoxy-5-methylphenyl)methyl]butan-1-amine

2-(chloromethyl)-2-ethyl-N-[(2-methoxy-5-methylphenyl)methyl]butan-1-amine (PubChem CID 114164282) has the molecular formula C16H26ClNO and a molecular weight of 283.84 g/mol. Its IUPAC name is 2-(chloromethyl)-2-ethyl-N-[(2-methoxy-5-methylphenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name2-(chloromethyl)-2-ethyl-N-[(2-methoxy-5-methylphenyl)methyl]butan-1-amine
PubChem CID114164282
Molecular FormulaC16H26ClNO
Molecular Weight283.84 g/mol
Exact Mass283.17
IUPAC Name2-(chloromethyl)-2-ethyl-N-[(2-methoxy-5-methylphenyl)methyl]butan-1-amine
SMILESCCC(CC)(CCl)CNCc1cc(C)ccc1OC
InChIInChI=1S/C16H26ClNO/c1-5-16(6-2,11-17)12-18-10-14-9-13(3)7-8-15(14)19-4/h7-9,18H,5-6,10-12H2,1-4H3
InChIKeyQBQVTVCUARMFJU-UHFFFAOYSA-N
XLogP4.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.84
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2-methoxyphenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine
CID 114164348
5-chloro-N-[(2-methoxy-5-methylphenyl)methyl]-2,2-dimethylpentan-1-amine
CID 114148941
1-(4-chlorophenyl)-N-[(2-methoxy-5-methylphenyl)methyl]methanamine
CID 43406541
N-[(2-methoxy-5-methylphenyl)methyl]-1-(2,4,5-trimethoxyphenyl)methanamine
CID 46823346
N'-[(2-methoxy-5-methylphenyl)methyl]butane-1,4-diamine
CID 60894902
1-[3-(chloromethyl)phenyl]-N-[(2-methoxy-5-methylphenyl)methyl]methanamine
CID 65024708
3-(2-chloroethoxy)-N-[(2-methoxy-5-methylphenyl)methyl]propan-1-amine
CID 114171234
3-methoxy-N-[(2-methoxy-5-methylphenyl)methyl]propan-1-amine
CID 43406573
N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfanylethanamine
CID 60663713
N-ethyl-2-[(2-methoxy-5-methylphenyl)methyl]-2-methylbutan-1-amine
CID 55106705
2-[(5-chloro-2-methoxyphenyl)methyl]-N,2-diethylbutan-1-amine
CID 63507590
2-chloro-N-[(2-methoxy-5-methylphenyl)methyl]acetamide
CID 82128305

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-2-ethyl-N-[(2-methoxy-5-methylphenyl)methyl]butan-1-amine?
The IUPAC name of 2-(chloromethyl)-2-ethyl-N-[(2-methoxy-5-methylphenyl)methyl]butan-1-amine (CID 114164282) is 2-(chloromethyl)-2-ethyl-N-[(2-methoxy-5-methylphenyl)methyl]butan-1-amine.
What is the SMILES notation for 2-(chloromethyl)-2-ethyl-N-[(2-methoxy-5-methylphenyl)methyl]butan-1-amine?
The canonical SMILES for 2-(chloromethyl)-2-ethyl-N-[(2-methoxy-5-methylphenyl)methyl]butan-1-amine is CCC(CC)(CCl)CNCc1cc(C)ccc1OC.
What is the InChIKey of 2-(chloromethyl)-2-ethyl-N-[(2-methoxy-5-methylphenyl)methyl]butan-1-amine?
The InChIKey is QBQVTVCUARMFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO/c1-5-16(6-2,11-17)12-18-10-14-9-13(3)7-8-15(14)19-4/h7-9,18H,5-6,10-12H2,1-4H3.
What are the key properties of 2-(chloromethyl)-2-ethyl-N-[(2-methoxy-5-methylphenyl)methyl]butan-1-amine?
2-(chloromethyl)-2-ethyl-N-[(2-methoxy-5-methylphenyl)methyl]butan-1-amine has a molecular weight of 283.84 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-2-ethyl-N-[(2-methoxy-5-methylphenyl)methyl]butan-1-amine is sourced from PubChem (CID 114164282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).