N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methoxypropan-1-amine

C15H22ClNO3 — CID 17209419

IUPACN-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methoxypropan-1-amine
SMILESC=CCOc1c(Cl)cc(CNCCCOC)cc1OC
InChIInChI=1S/C15H22ClNO3/c1-4-7-20-15-13(16)9-12(10-14(15)19-3)11-17-6-5-8-18-2/h4,9-10,17H,1,5-8,11H2,2-3H3
InChIKeyDKFPGORLZNJIAC-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.04
Rot. Bonds10

About N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methoxypropan-1-amine

N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methoxypropan-1-amine (PubChem CID 17209419) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methoxypropan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methoxypropan-1-amine
PubChem CID17209419
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC NameN-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methoxypropan-1-amine
SMILESC=CCOc1c(Cl)cc(CNCCCOC)cc1OC
InChIInChI=1S/C15H22ClNO3/c1-4-7-20-15-13(16)9-12(10-14(15)19-3)11-17-6-5-8-18-2/h4,9-10,17H,1,5-8,11H2,2-3H3
InChIKeyDKFPGORLZNJIAC-UHFFFAOYSA-N
XLogP3.04
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine
CID 2958646
N'-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215707
5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]pentan-1-ol;hydrochloride
CID 17211747
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-3-methoxypropan-1-amine
CID 17209367
N-[[3-chloro-5-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63062852
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 17209331
3-methoxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 17206660
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332568
3-butoxy-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propan-1-amine
CID 17207747
5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline
CID 2197765
N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215592
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(furan-2-yl)methanamine
CID 4723923

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methoxypropan-1-amine?
The IUPAC name of N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methoxypropan-1-amine (CID 17209419) is N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methoxypropan-1-amine.
What is the SMILES notation for N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methoxypropan-1-amine?
The canonical SMILES for N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methoxypropan-1-amine is C=CCOc1c(Cl)cc(CNCCCOC)cc1OC.
What is the InChIKey of N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methoxypropan-1-amine?
The InChIKey is DKFPGORLZNJIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-4-7-20-15-13(16)9-12(10-14(15)19-3)11-17-6-5-8-18-2/h4,9-10,17H,1,5-8,11H2,2-3H3.
What are the key properties of N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methoxypropan-1-amine?
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methoxypropan-1-amine has a molecular weight of 299.80 g/mol, XLogP of 3.04, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methoxypropan-1-amine is sourced from PubChem (CID 17209419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).