3-(5-chloro-4-methoxy-2-methylphenyl)-N-propan-2-ylpropan-1-amine

C14H22ClNO — CID 98784567

IUPAC3-(5-chloro-4-methoxy-2-methylphenyl)-N-propan-2-ylpropan-1-amine
SMILESCOc1cc(C)c(CCCNC(C)C)cc1Cl
InChIInChI=1S/C14H22ClNO/c1-10(2)16-7-5-6-12-9-13(15)14(17-4)8-11(12)3/h8-10,16H,5-7H2,1-4H3
InChIKeyHVYBHWYXAKOJIL-UHFFFAOYSA-N
MW255.79 g/mol
LogP3.59
Rot. Bonds6

About 3-(5-chloro-4-methoxy-2-methylphenyl)-N-propan-2-ylpropan-1-amine

3-(5-chloro-4-methoxy-2-methylphenyl)-N-propan-2-ylpropan-1-amine (PubChem CID 98784567) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is 3-(5-chloro-4-methoxy-2-methylphenyl)-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-(5-chloro-4-methoxy-2-methylphenyl)-N-propan-2-ylpropan-1-amine
PubChem CID98784567
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC Name3-(5-chloro-4-methoxy-2-methylphenyl)-N-propan-2-ylpropan-1-amine
SMILESCOc1cc(C)c(CCCNC(C)C)cc1Cl
InChIInChI=1S/C14H22ClNO/c1-10(2)16-7-5-6-12-9-13(15)14(17-4)8-11(12)3/h8-10,16H,5-7H2,1-4H3
InChIKeyHVYBHWYXAKOJIL-UHFFFAOYSA-N
XLogP3.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]propan-2-amine
CID 98015186
3-(5-chloro-4-methoxy-2-methylphenyl)propan-1-amine
CID 82284469
3-(2-methoxy-4,6-dimethylphenyl)-N-propan-2-ylpropan-1-amine
CID 98783993
3-(4-methoxy-2-methylphenyl)-N-propan-2-ylpropan-1-amine
CID 65315961
3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-N-methylpropan-1-amine
CID 95452248
2-[2-(5-chloro-4-methoxy-2-methylphenyl)ethylamino]acetonitrile
CID 115131221
N-[2-(5-chloro-4-methoxy-2-methylphenyl)ethyl]acetamide
CID 110788808
1-chloro-5-(chloromethyl)-2-methoxy-4-methylbenzene
CID 82470035
methyl 3-(5-chloro-4-methoxy-2-methylphenyl)propanoate
CID 116927426
3-(5-fluoro-2-methoxyphenyl)-N-propan-2-ylpropan-1-amine
CID 82782140
3-(2,6-dimethoxyphenyl)-N-propan-2-ylpropan-1-amine
CID 116811061
1-(5-chloro-4-methoxy-2-methylphenyl)-N,N-dimethylmethanamine
CID 70849706

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-4-methoxy-2-methylphenyl)-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-(5-chloro-4-methoxy-2-methylphenyl)-N-propan-2-ylpropan-1-amine (CID 98784567) is 3-(5-chloro-4-methoxy-2-methylphenyl)-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-(5-chloro-4-methoxy-2-methylphenyl)-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-(5-chloro-4-methoxy-2-methylphenyl)-N-propan-2-ylpropan-1-amine is COc1cc(C)c(CCCNC(C)C)cc1Cl.
What is the InChIKey of 3-(5-chloro-4-methoxy-2-methylphenyl)-N-propan-2-ylpropan-1-amine?
The InChIKey is HVYBHWYXAKOJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO/c1-10(2)16-7-5-6-12-9-13(15)14(17-4)8-11(12)3/h8-10,16H,5-7H2,1-4H3.
What are the key properties of 3-(5-chloro-4-methoxy-2-methylphenyl)-N-propan-2-ylpropan-1-amine?
3-(5-chloro-4-methoxy-2-methylphenyl)-N-propan-2-ylpropan-1-amine has a molecular weight of 255.79 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-4-methoxy-2-methylphenyl)-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 98784567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).