N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methoxypropan-1-amine

C14H22ClNO3 — CID 66530902

IUPACN-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methoxypropan-1-amine
SMILESCCOc1cc(Cl)c(CNCCCOC)cc1OC
InChIInChI=1S/C14H22ClNO3/c1-4-19-14-9-12(15)11(8-13(14)18-3)10-16-6-5-7-17-2/h8-9,16H,4-7,10H2,1-3H3
InChIKeyIQNXSNQKWBRSCP-UHFFFAOYSA-N
MW287.79 g/mol
LogP2.87
Rot. Bonds9

About N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methoxypropan-1-amine

N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methoxypropan-1-amine (PubChem CID 66530902) has the molecular formula C14H22ClNO3 and a molecular weight of 287.79 g/mol. Its IUPAC name is N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methoxypropan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methoxypropan-1-amine
PubChem CID66530902
Molecular FormulaC14H22ClNO3
Molecular Weight287.79 g/mol
Exact Mass287.13
IUPAC NameN-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methoxypropan-1-amine
SMILESCCOc1cc(Cl)c(CNCCCOC)cc1OC
InChIInChI=1S/C14H22ClNO3/c1-4-19-14-9-12(15)11(8-13(14)18-3)10-16-6-5-7-17-2/h8-9,16H,4-7,10H2,1-3H3
InChIKeyIQNXSNQKWBRSCP-UHFFFAOYSA-N
XLogP2.87
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-4,5-diethoxyphenyl)methyl]-3-ethoxypropan-1-amine
CID 66532498
N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 66531776
N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 66532371
N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 66530888
N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-methoxyethanamine
CID 66531260
1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]propan-2-ol
CID 66532396
N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine
CID 66530458
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-methoxyethanamine
CID 66530757
N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 66529477
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 66530663
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 66532777
2-[2-[(2-chloro-4,5-diethoxyphenyl)methylamino]ethoxy]ethanol
CID 66532424

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methoxypropan-1-amine?
The IUPAC name of N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methoxypropan-1-amine (CID 66530902) is N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methoxypropan-1-amine.
What is the SMILES notation for N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methoxypropan-1-amine?
The canonical SMILES for N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methoxypropan-1-amine is CCOc1cc(Cl)c(CNCCCOC)cc1OC.
What is the InChIKey of N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methoxypropan-1-amine?
The InChIKey is IQNXSNQKWBRSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO3/c1-4-19-14-9-12(15)11(8-13(14)18-3)10-16-6-5-7-17-2/h8-9,16H,4-7,10H2,1-3H3.
What are the key properties of N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methoxypropan-1-amine?
N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methoxypropan-1-amine has a molecular weight of 287.79 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methoxypropan-1-amine is sourced from PubChem (CID 66530902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).