N'-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine

C18H24ClN3O2 — CID 4719927

IUPACN'-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
SMILESCNCCCNCc1ccc(OCc2ccc(Cl)nc2)c(OC)c1
InChIInChI=1S/C18H24ClN3O2/c1-20-8-3-9-21-11-14-4-6-16(17(10-14)23-2)24-13-15-5-7-18(19)22-12-15/h4-7,10,12,20-21H,3,8-9,11,13H2,1-2H3
InChIKeyITPYSZBIMZSFSI-UHFFFAOYSA-N
MW349.86 g/mol
LogP3.02
Rot. Bonds10

About N'-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine

N'-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine (PubChem CID 4719927) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is N'-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
PubChem CID4719927
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC NameN'-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
SMILESCNCCCNCc1ccc(OCc2ccc(Cl)nc2)c(OC)c1
InChIInChI=1S/C18H24ClN3O2/c1-20-8-3-9-21-11-14-4-6-16(17(10-14)23-2)24-13-15-5-7-18(19)22-12-15/h4-7,10,12,20-21H,3,8-9,11,13H2,1-2H3
InChIKeyITPYSZBIMZSFSI-UHFFFAOYSA-N
XLogP3.02
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride
CID 17293943
N'-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 4722426
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;dihydrochloride
CID 17055824
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine
CID 4719560
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride
CID 11948806
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17294027
N'-[(3,4-dimethoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride
CID 17294501
3-(1H-benzimidazol-2-yl)-N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine
CID 66528636
2-chloro-5-[(4-ethyl-2-methoxyphenoxy)methyl]pyridine
CID 103866434
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 17055903
N'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 4720357
1-[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]-N-methylmethanamine;dihydrochloride
CID 17055828

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine?
The IUPAC name of N'-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine (CID 4719927) is N'-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine?
The canonical SMILES for N'-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine is CNCCCNCc1ccc(OCc2ccc(Cl)nc2)c(OC)c1.
What is the InChIKey of N'-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine?
The InChIKey is ITPYSZBIMZSFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c1-20-8-3-9-21-11-14-4-6-16(17(10-14)23-2)24-13-15-5-7-18(19)22-12-15/h4-7,10,12,20-21H,3,8-9,11,13H2,1-2H3.
What are the key properties of N'-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine?
N'-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine has a molecular weight of 349.86 g/mol, XLogP of 3.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine is sourced from PubChem (CID 4719927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).