N-[(2-chloro-4,5-diethoxyphenyl)methyl]-3-ethoxypropan-1-amine

C16H26ClNO3 — CID 66532498

IUPACN-[(2-chloro-4,5-diethoxyphenyl)methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCc1cc(OCC)c(OCC)cc1Cl
InChIInChI=1S/C16H26ClNO3/c1-4-19-9-7-8-18-12-13-10-15(20-5-2)16(21-6-3)11-14(13)17/h10-11,18H,4-9,12H2,1-3H3
InChIKeyDLGPTSPGUXOQBF-UHFFFAOYSA-N
MW315.84 g/mol
LogP3.65
Rot. Bonds11

About N-[(2-chloro-4,5-diethoxyphenyl)methyl]-3-ethoxypropan-1-amine

N-[(2-chloro-4,5-diethoxyphenyl)methyl]-3-ethoxypropan-1-amine (PubChem CID 66532498) has the molecular formula C16H26ClNO3 and a molecular weight of 315.84 g/mol. Its IUPAC name is N-[(2-chloro-4,5-diethoxyphenyl)methyl]-3-ethoxypropan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-4,5-diethoxyphenyl)methyl]-3-ethoxypropan-1-amine
PubChem CID66532498
Molecular FormulaC16H26ClNO3
Molecular Weight315.84 g/mol
Exact Mass315.16
IUPAC NameN-[(2-chloro-4,5-diethoxyphenyl)methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCc1cc(OCC)c(OCC)cc1Cl
InChIInChI=1S/C16H26ClNO3/c1-4-19-9-7-8-18-12-13-10-15(20-5-2)16(21-6-3)11-14(13)17/h10-11,18H,4-9,12H2,1-3H3
InChIKeyDLGPTSPGUXOQBF-UHFFFAOYSA-N
XLogP3.65
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.84
LogP ≤ 53.65
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-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 66530663
N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 66532143
N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methoxypropan-1-amine
CID 66530902
3-butoxy-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine
CID 66530665
2-[2-[(2-chloro-4,5-diethoxyphenyl)methylamino]ethoxy]ethanol
CID 66532424
N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 66529477
N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 66531776
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 66533236
2-[4-[(3-butoxypropylamino)methyl]-5-chloro-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66531947
2-[2-[(2-chloro-5-ethoxy-4-propoxyphenyl)methylamino]ethoxy]ethanol
CID 66532270
N'-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-N-methylpropane-1,3-diamine
CID 66538110
N-[(5-bromo-2-chlorophenyl)methyl]-3-ethoxypropan-1-amine
CID 115731964

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4,5-diethoxyphenyl)methyl]-3-ethoxypropan-1-amine?
The IUPAC name of N-[(2-chloro-4,5-diethoxyphenyl)methyl]-3-ethoxypropan-1-amine (CID 66532498) is N-[(2-chloro-4,5-diethoxyphenyl)methyl]-3-ethoxypropan-1-amine.
What is the SMILES notation for N-[(2-chloro-4,5-diethoxyphenyl)methyl]-3-ethoxypropan-1-amine?
The canonical SMILES for N-[(2-chloro-4,5-diethoxyphenyl)methyl]-3-ethoxypropan-1-amine is CCOCCCNCc1cc(OCC)c(OCC)cc1Cl.
What is the InChIKey of N-[(2-chloro-4,5-diethoxyphenyl)methyl]-3-ethoxypropan-1-amine?
The InChIKey is DLGPTSPGUXOQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO3/c1-4-19-9-7-8-18-12-13-10-15(20-5-2)16(21-6-3)11-14(13)17/h10-11,18H,4-9,12H2,1-3H3.
What are the key properties of N-[(2-chloro-4,5-diethoxyphenyl)methyl]-3-ethoxypropan-1-amine?
N-[(2-chloro-4,5-diethoxyphenyl)methyl]-3-ethoxypropan-1-amine has a molecular weight of 315.84 g/mol, XLogP of 3.65, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4,5-diethoxyphenyl)methyl]-3-ethoxypropan-1-amine is sourced from PubChem (CID 66532498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).