2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-N-methylprop-2-en-1-amine

C15H22ClNO — CID 103066911

IUPAC2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-N-methylprop-2-en-1-amine
SMILESC=C(CNC)COc1cc(C(C)C)c(Cl)cc1C
InChIInChI=1S/C15H22ClNO/c1-10(2)13-7-15(12(4)6-14(13)16)18-9-11(3)8-17-5/h6-7,10,17H,3,8-9H2,1-2,4-5H3
InChIKeyVXCLNGUMVTYKBB-UHFFFAOYSA-N
MW267.80 g/mol
LogP3.93
Rot. Bonds6

About 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-N-methylprop-2-en-1-amine

2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-N-methylprop-2-en-1-amine (PubChem CID 103066911) has the molecular formula C15H22ClNO and a molecular weight of 267.80 g/mol. Its IUPAC name is 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-N-methylprop-2-en-1-amine.

Molecular Properties

Compound Name2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-N-methylprop-2-en-1-amine
PubChem CID103066911
Molecular FormulaC15H22ClNO
Molecular Weight267.80 g/mol
Exact Mass267.14
IUPAC Name2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-N-methylprop-2-en-1-amine
SMILESC=C(CNC)COc1cc(C(C)C)c(Cl)cc1C
InChIInChI=1S/C15H22ClNO/c1-10(2)13-7-15(12(4)6-14(13)16)18-9-11(3)8-17-5/h6-7,10,17H,3,8-9H2,1-2,4-5H3
InChIKeyVXCLNGUMVTYKBB-UHFFFAOYSA-N
XLogP3.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-N-ethylprop-2-en-1-amine
CID 103066908
1-(4-chloro-2-methyl-5-propan-2-ylphenoxy)pentan-2-one
CID 55221165
1-chloro-4-(3-chloropropoxy)-5-methyl-2-propan-2-ylbenzene
CID 43169722
1-chloro-4-(2-methoxyethoxy)-5-methyl-2-propan-2-ylbenzene
CID 112812708
2-[(4-chloro-3-methylphenoxy)methyl]-N-methylprop-2-en-1-amine
CID 103066340
methyl 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propanoate
CID 43351528
3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propanoic acid
CID 16772315
2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-N-(propylcarbamoyl)acetamide
CID 7893813
4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)butanenitrile
CID 43351983
3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylpropanenitrile
CID 43174896
N-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-3-methylbutan-2-amine
CID 63517874
2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 9355643

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-N-methylprop-2-en-1-amine?
The IUPAC name of 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-N-methylprop-2-en-1-amine (CID 103066911) is 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-N-methylprop-2-en-1-amine.
What is the SMILES notation for 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-N-methylprop-2-en-1-amine?
The canonical SMILES for 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-N-methylprop-2-en-1-amine is C=C(CNC)COc1cc(C(C)C)c(Cl)cc1C.
What is the InChIKey of 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-N-methylprop-2-en-1-amine?
The InChIKey is VXCLNGUMVTYKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO/c1-10(2)13-7-15(12(4)6-14(13)16)18-9-11(3)8-17-5/h6-7,10,17H,3,8-9H2,1-2,4-5H3.
What are the key properties of 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-N-methylprop-2-en-1-amine?
2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-N-methylprop-2-en-1-amine has a molecular weight of 267.80 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-N-methylprop-2-en-1-amine is sourced from PubChem (CID 103066911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).