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

C15H24ClNO3 — CID 17209367

IUPACN-[(3-chloro-4,5-diethoxyphenyl)methyl]-3-methoxypropan-1-amine
SMILESCCOc1cc(CNCCCOC)cc(Cl)c1OCC
InChIInChI=1S/C15H24ClNO3/c1-4-19-14-10-12(11-17-7-6-8-18-3)9-13(16)15(14)20-5-2/h9-10,17H,4-8,11H2,1-3H3
InChIKeySZZRARHHAUAHKJ-UHFFFAOYSA-N
MW301.81 g/mol
LogP3.26
Rot. Bonds10

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

N-[(3-chloro-4,5-diethoxyphenyl)methyl]-3-methoxypropan-1-amine (PubChem CID 17209367) has the molecular formula C15H24ClNO3 and a molecular weight of 301.81 g/mol. Its IUPAC name is N-[(3-chloro-4,5-diethoxyphenyl)methyl]-3-methoxypropan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4,5-diethoxyphenyl)methyl]-3-methoxypropan-1-amine
PubChem CID17209367
Molecular FormulaC15H24ClNO3
Molecular Weight301.81 g/mol
Exact Mass301.14
IUPAC NameN-[(3-chloro-4,5-diethoxyphenyl)methyl]-3-methoxypropan-1-amine
SMILESCCOc1cc(CNCCCOC)cc(Cl)c1OCC
InChIInChI=1S/C15H24ClNO3/c1-4-19-14-10-12(11-17-7-6-8-18-3)9-13(16)15(14)20-5-2/h9-10,17H,4-8,11H2,1-3H3
InChIKeySZZRARHHAUAHKJ-UHFFFAOYSA-N
XLogP3.26
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.81
LogP ≤ 53.26
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'-[(3-chloro-4,5-diethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215598
N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]pentan-1-amine
CID 29226512
3-butoxy-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propan-1-amine
CID 17207747
2-[3-[(3-chloro-4,5-diethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
CID 17214206
N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215592
N',N'-dibutyl-N-[(3-chloro-4,5-diethoxyphenyl)methyl]propane-1,3-diamine
CID 17214660
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]heptan-1-amine
CID 4717579
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methoxypropan-1-amine
CID 17209419
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17292224
2-[3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
CID 17214212
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-pyridin-2-yloxyethanamine
CID 66526093
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 4716416

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4,5-diethoxyphenyl)methyl]-3-methoxypropan-1-amine?
The IUPAC name of N-[(3-chloro-4,5-diethoxyphenyl)methyl]-3-methoxypropan-1-amine (CID 17209367) is N-[(3-chloro-4,5-diethoxyphenyl)methyl]-3-methoxypropan-1-amine.
What is the SMILES notation for N-[(3-chloro-4,5-diethoxyphenyl)methyl]-3-methoxypropan-1-amine?
The canonical SMILES for N-[(3-chloro-4,5-diethoxyphenyl)methyl]-3-methoxypropan-1-amine is CCOc1cc(CNCCCOC)cc(Cl)c1OCC.
What is the InChIKey of N-[(3-chloro-4,5-diethoxyphenyl)methyl]-3-methoxypropan-1-amine?
The InChIKey is SZZRARHHAUAHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO3/c1-4-19-14-10-12(11-17-7-6-8-18-3)9-13(16)15(14)20-5-2/h9-10,17H,4-8,11H2,1-3H3.
What are the key properties of N-[(3-chloro-4,5-diethoxyphenyl)methyl]-3-methoxypropan-1-amine?
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-3-methoxypropan-1-amine has a molecular weight of 301.81 g/mol, XLogP of 3.26, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4,5-diethoxyphenyl)methyl]-3-methoxypropan-1-amine is sourced from PubChem (CID 17209367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).