N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-en-1-amine

C17H19ClN2O2 — CID 6501945

IUPACN-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1cc(Cl)c(OCc2cccnc2)c(OC)c1
InChIInChI=1S/C17H19ClN2O2/c1-3-6-19-11-14-8-15(18)17(16(9-14)21-2)22-12-13-5-4-7-20-10-13/h3-5,7-10,19H,1,6,11-12H2,2H3
InChIKeyFALWJDOHBDSKKF-UHFFFAOYSA-N
MW318.80 g/mol
LogP3.60
Rot. Bonds8

About N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-en-1-amine

N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-en-1-amine (PubChem CID 6501945) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-en-1-amine
PubChem CID6501945
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC NameN-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1cc(Cl)c(OCc2cccnc2)c(OC)c1
InChIInChI=1S/C17H19ClN2O2/c1-3-6-19-11-14-8-15(18)17(16(9-14)21-2)22-12-13-5-4-7-20-10-13/h3-5,7-10,19H,1,6,11-12H2,2H3
InChIKeyFALWJDOHBDSKKF-UHFFFAOYSA-N
XLogP3.60
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 53.60
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-(pyridin-3-ylmethoxy)phenyl]methyl]butan-1-amine;dihydrochloride
CID 17055928
1-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]propan-2-ol;dihydrochloride
CID 17055939
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 6473186
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 2997010
N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]cyclopentanamine
CID 6471617
N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]cyclohexanamine
CID 17055912
N-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 2997364
N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17156579
methyl 3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)benzoate
CID 91682617
2-chloro-5-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzoic acid
CID 17058523
2-[2-chloro-6-methoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride
CID 6462700
2-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-1-phenylpropan-1-ol;dihydrochloride
CID 17055983

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-en-1-amine?
The IUPAC name of N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-en-1-amine (CID 6501945) is N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-en-1-amine?
The canonical SMILES for N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-en-1-amine is C=CCNCc1cc(Cl)c(OCc2cccnc2)c(OC)c1.
What is the InChIKey of N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-en-1-amine?
The InChIKey is FALWJDOHBDSKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2/c1-3-6-19-11-14-8-15(18)17(16(9-14)21-2)22-12-13-5-4-7-20-10-13/h3-5,7-10,19H,1,6,11-12H2,2H3.
What are the key properties of N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-en-1-amine?
N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-en-1-amine has a molecular weight of 318.80 g/mol, XLogP of 3.60, 8 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-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-en-1-amine is sourced from PubChem (CID 6501945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).