N-[(5-chloro-4-ethoxy-2-methylphenyl)methyl]propan-1-amine

C13H20ClNO — CID 95455460

IUPACN-[(5-chloro-4-ethoxy-2-methylphenyl)methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)c(OCC)cc1C
InChIInChI=1S/C13H20ClNO/c1-4-6-15-9-11-8-12(14)13(16-5-2)7-10(11)3/h7-8,15H,4-6,9H2,1-3H3
InChIKeyXJWBMEMOOGPFPD-UHFFFAOYSA-N
MW241.76 g/mol
LogP3.55
Rot. Bonds6

About N-[(5-chloro-4-ethoxy-2-methylphenyl)methyl]propan-1-amine

N-[(5-chloro-4-ethoxy-2-methylphenyl)methyl]propan-1-amine (PubChem CID 95455460) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is N-[(5-chloro-4-ethoxy-2-methylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-4-ethoxy-2-methylphenyl)methyl]propan-1-amine
PubChem CID95455460
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC NameN-[(5-chloro-4-ethoxy-2-methylphenyl)methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)c(OCC)cc1C
InChIInChI=1S/C13H20ClNO/c1-4-6-15-9-11-8-12(14)13(16-5-2)7-10(11)3/h7-8,15H,4-6,9H2,1-3H3
InChIKeyXJWBMEMOOGPFPD-UHFFFAOYSA-N
XLogP3.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 53.55
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-[(5-chloro-4-ethoxy-2-methylphenyl)methyl]acetamide
CID 110781893
1-[2-(5-chloro-4-ethoxy-2-methylphenyl)ethyl]-3-propylurea
CID 110775837
N-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]ethanamine
CID 82552738
3-(5-chloro-4-ethoxy-2-methylphenyl)propan-1-amine
CID 95447725
N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66531450
1-(5-chloro-4-ethoxy-2-methylphenyl)-N-methylbutan-2-amine
CID 112513504
N-[2-(5-chloro-4-ethoxy-2-methylphenyl)ethyl]propanamide
CID 110788828
1,4-dichloro-2-ethoxy-5-methylbenzene
CID 18335146
N'-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-N-methylmethanediamine
CID 89373836
3-(5-chloro-4-ethoxy-2-methylphenyl)-2,2-dimethylpropan-1-amine
CID 95464648
5-chloro-4-ethoxy-2-methylphenol
CID 82490779
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17292224

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-4-ethoxy-2-methylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(5-chloro-4-ethoxy-2-methylphenyl)methyl]propan-1-amine (CID 95455460) is N-[(5-chloro-4-ethoxy-2-methylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-chloro-4-ethoxy-2-methylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-chloro-4-ethoxy-2-methylphenyl)methyl]propan-1-amine is CCCNCc1cc(Cl)c(OCC)cc1C.
What is the InChIKey of N-[(5-chloro-4-ethoxy-2-methylphenyl)methyl]propan-1-amine?
The InChIKey is XJWBMEMOOGPFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-4-6-15-9-11-8-12(14)13(16-5-2)7-10(11)3/h7-8,15H,4-6,9H2,1-3H3.
What are the key properties of N-[(5-chloro-4-ethoxy-2-methylphenyl)methyl]propan-1-amine?
N-[(5-chloro-4-ethoxy-2-methylphenyl)methyl]propan-1-amine has a molecular weight of 241.76 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-4-ethoxy-2-methylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 95455460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).