2-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-3-methylbutan-1-amine

C14H22ClNO — CID 116931082

IUPAC2-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-3-methylbutan-1-amine
SMILESCOc1cc(C)c(Cl)cc1CC(CN)C(C)C
InChIInChI=1S/C14H22ClNO/c1-9(2)12(8-16)6-11-7-13(15)10(3)5-14(11)17-4/h5,7,9,12H,6,8,16H2,1-4H3
InChIKeyUTQNRXHJUBUCSS-UHFFFAOYSA-N
MW255.79 g/mol
LogP3.43
Rot. Bonds5

About 2-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-3-methylbutan-1-amine

2-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-3-methylbutan-1-amine (PubChem CID 116931082) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is 2-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-3-methylbutan-1-amine
PubChem CID116931082
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC Name2-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-3-methylbutan-1-amine
SMILESCOc1cc(C)c(Cl)cc1CC(CN)C(C)C
InChIInChI=1S/C14H22ClNO/c1-9(2)12(8-16)6-11-7-13(15)10(3)5-14(11)17-4/h5,7,9,12H,6,8,16H2,1-4H3
InChIKeyUTQNRXHJUBUCSS-UHFFFAOYSA-N
XLogP3.43
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-N,3-dimethylbutan-1-amine
CID 116931184
4-(5-chloro-2-methoxy-4-methylphenyl)-3-methylbutan-1-amine
CID 83937517
2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-3-methylbutan-1-amine
CID 116931077
1-(5-chloro-2-methoxy-4-methylphenyl)propan-2-ol
CID 117306080
2-[1-(5-chloro-2-methoxy-4-methylphenyl)ethyl]propane-1,3-diamine
CID 83937480
4-(5-chloro-2-methoxy-4-methylphenyl)butan-2-amine
CID 82473812
1-chloro-5-(chloromethyl)-4-methoxy-2-methylbenzene
CID 82470034
2-[(2-methoxy-4,5-dimethylphenyl)methyl]-N,3-dimethylbutan-1-amine
CID 116931174
2-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methylbutan-1-amine
CID 116931100
2-[(5-tert-butyl-2-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 116931067
2-[(2-methoxy-4,6-dimethylphenyl)methyl]-3-methylbutan-1-amine
CID 116931118
(1R)-1-(5-chloro-2-methoxy-4-methylphenyl)ethane-1,2-diamine
CID 66517766

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-3-methylbutan-1-amine?
The IUPAC name of 2-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-3-methylbutan-1-amine (CID 116931082) is 2-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-3-methylbutan-1-amine.
What is the SMILES notation for 2-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-3-methylbutan-1-amine?
The canonical SMILES for 2-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-3-methylbutan-1-amine is COc1cc(C)c(Cl)cc1CC(CN)C(C)C.
What is the InChIKey of 2-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-3-methylbutan-1-amine?
The InChIKey is UTQNRXHJUBUCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO/c1-9(2)12(8-16)6-11-7-13(15)10(3)5-14(11)17-4/h5,7,9,12H,6,8,16H2,1-4H3.
What are the key properties of 2-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-3-methylbutan-1-amine?
2-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-3-methylbutan-1-amine has a molecular weight of 255.79 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-3-methylbutan-1-amine is sourced from PubChem (CID 116931082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).