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

C13H20ClNO — CID 83937517

IUPAC4-(5-chloro-2-methoxy-4-methylphenyl)-3-methylbutan-1-amine
SMILESCOc1cc(C)c(Cl)cc1CC(C)CCN
InChIInChI=1S/C13H20ClNO/c1-9(4-5-15)6-11-8-12(14)10(2)7-13(11)16-3/h7-9H,4-6,15H2,1-3H3
InChIKeyQKSNFIOWCDRWOB-UHFFFAOYSA-N
MW241.76 g/mol
LogP3.18
Rot. Bonds5

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

4-(5-chloro-2-methoxy-4-methylphenyl)-3-methylbutan-1-amine (PubChem CID 83937517) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is 4-(5-chloro-2-methoxy-4-methylphenyl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name4-(5-chloro-2-methoxy-4-methylphenyl)-3-methylbutan-1-amine
PubChem CID83937517
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name4-(5-chloro-2-methoxy-4-methylphenyl)-3-methylbutan-1-amine
SMILESCOc1cc(C)c(Cl)cc1CC(C)CCN
InChIInChI=1S/C13H20ClNO/c1-9(4-5-15)6-11-8-12(14)10(2)7-13(11)16-3/h7-9H,4-6,15H2,1-3H3
InChIKeyQKSNFIOWCDRWOB-UHFFFAOYSA-N
XLogP3.18
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-3-methylbutan-1-amine
CID 116931082
1-(5-chloro-2-methoxy-4-methylphenyl)propan-2-ol
CID 117306080
4-(5-chloro-2-methoxy-4-methylphenyl)butan-2-amine
CID 82473812
1-chloro-5-(chloromethyl)-4-methoxy-2-methylbenzene
CID 82470034
4-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine
CID 81013850
2-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-N,3-dimethylbutan-1-amine
CID 116931184
5-(5-chloro-2-methoxy-4-methylphenyl)pentane-2,3-diol
CID 83937566
1-(5-chloro-2-methoxy-4-methylphenyl)butane-1,4-diamine
CID 116933715
6-(5-chloro-2-methoxy-4-methylphenyl)hexan-3-amine
CID 83937511
(5-chloro-4-methoxy-2-methylphenyl)methanamine
CID 82281020
4-(5-chloro-2-methoxy-4-methylphenyl)-2-methylbutan-2-amine
CID 82477650
2-[1-(5-chloro-2-methoxy-4-methylphenyl)ethyl]propane-1,3-diamine
CID 83937480

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methoxy-4-methylphenyl)-3-methylbutan-1-amine?
The IUPAC name of 4-(5-chloro-2-methoxy-4-methylphenyl)-3-methylbutan-1-amine (CID 83937517) is 4-(5-chloro-2-methoxy-4-methylphenyl)-3-methylbutan-1-amine.
What is the SMILES notation for 4-(5-chloro-2-methoxy-4-methylphenyl)-3-methylbutan-1-amine?
The canonical SMILES for 4-(5-chloro-2-methoxy-4-methylphenyl)-3-methylbutan-1-amine is COc1cc(C)c(Cl)cc1CC(C)CCN.
What is the InChIKey of 4-(5-chloro-2-methoxy-4-methylphenyl)-3-methylbutan-1-amine?
The InChIKey is QKSNFIOWCDRWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-9(4-5-15)6-11-8-12(14)10(2)7-13(11)16-3/h7-9H,4-6,15H2,1-3H3.
What are the key properties of 4-(5-chloro-2-methoxy-4-methylphenyl)-3-methylbutan-1-amine?
4-(5-chloro-2-methoxy-4-methylphenyl)-3-methylbutan-1-amine has a molecular weight of 241.76 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methoxy-4-methylphenyl)-3-methylbutan-1-amine is sourced from PubChem (CID 83937517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).