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

C15H22ClNO2 — CID 2958646

IUPACN-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine
SMILESC=CCOc1c(Cl)cc(CNCCCC)cc1OC
InChIInChI=1S/C15H22ClNO2/c1-4-6-7-17-11-12-9-13(16)15(19-8-5-2)14(10-12)18-3/h5,9-10,17H,2,4,6-8,11H2,1,3H3
InChIKeyKQSQFRKOUPMPOZ-UHFFFAOYSA-N
MW283.80 g/mol
LogP3.80
Rot. Bonds9

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

N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine (PubChem CID 2958646) has the molecular formula C15H22ClNO2 and a molecular weight of 283.80 g/mol. Its IUPAC name is N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine
PubChem CID2958646
Molecular FormulaC15H22ClNO2
Molecular Weight283.80 g/mol
Exact Mass283.13
IUPAC NameN-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine
SMILESC=CCOc1c(Cl)cc(CNCCCC)cc1OC
InChIInChI=1S/C15H22ClNO2/c1-4-6-7-17-11-12-9-13(16)15(19-8-5-2)14(10-12)18-3/h5,9-10,17H,2,4,6-8,11H2,1,3H3
InChIKeyKQSQFRKOUPMPOZ-UHFFFAOYSA-N
XLogP3.80
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215707
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methoxypropan-1-amine
CID 17209419
5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]pentan-1-ol;hydrochloride
CID 17211747
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]hexan-1-amine;hydrochloride
CID 17291143
N-[(3-chloro-4-hexoxy-5-methoxyphenyl)methyl]propan-1-amine
CID 43276563
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
N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215592
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289491
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine
CID 17214767
N-[(3,5-dimethoxy-4-prop-2-enoxyphenyl)methyl]ethanamine
CID 60888312
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 29241800

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine?
The IUPAC name of N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine (CID 2958646) is N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine.
What is the SMILES notation for N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine?
The canonical SMILES for N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine is C=CCOc1c(Cl)cc(CNCCCC)cc1OC.
What is the InChIKey of N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine?
The InChIKey is KQSQFRKOUPMPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2/c1-4-6-7-17-11-12-9-13(16)15(19-8-5-2)14(10-12)18-3/h5,9-10,17H,2,4,6-8,11H2,1,3H3.
What are the key properties of N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine?
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine has a molecular weight of 283.80 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine is sourced from PubChem (CID 2958646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).