N'-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-N-methylmethanediamine

C11H17ClN2O — CID 89373836

IUPACN'-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-N-methylmethanediamine
SMILESCNCNCc1cc(Cl)c(OC)cc1C
InChIInChI=1S/C11H17ClN2O/c1-8-4-11(15-3)10(12)5-9(8)6-14-7-13-2/h4-5,13-14H,6-7H2,1-3H3
InChIKeyNJOGTVOAGBRGQA-UHFFFAOYSA-N
MW228.72 g/mol
LogP1.92
Rot. Bonds5

About N'-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-N-methylmethanediamine

N'-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-N-methylmethanediamine (PubChem CID 89373836) has the molecular formula C11H17ClN2O and a molecular weight of 228.72 g/mol. Its IUPAC name is N'-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-N-methylmethanediamine.

Molecular Properties

Compound NameN'-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-N-methylmethanediamine
PubChem CID89373836
Molecular FormulaC11H17ClN2O
Molecular Weight228.72 g/mol
Exact Mass228.10
IUPAC NameN'-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-N-methylmethanediamine
SMILESCNCNCc1cc(Cl)c(OC)cc1C
InChIInChI=1S/C11H17ClN2O/c1-8-4-11(15-3)10(12)5-9(8)6-14-7-13-2/h4-5,13-14H,6-7H2,1-3H3
InChIKeyNJOGTVOAGBRGQA-UHFFFAOYSA-N
XLogP1.92
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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(5R)-7-chloro-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 24773895
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1-Butyl-6-chloro-7-methoxy-1,2,3,4-tetrahydroisoquinoline
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((3-Chloro-4-methoxyphenyl)methyl)(methyl)amine
CID 20709330
(Tert-butyl)[(3-chloro-4-methoxyphenyl)methyl]amine
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[(4-Chloro-3-methoxyphenyl)methyl](methyl)amine
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2-[(3-Chloro-4-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 86779407
N-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
CID 125422362
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Frequently Asked Questions

What is the IUPAC name of N'-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-N-methylmethanediamine?
The IUPAC name of N'-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-N-methylmethanediamine (CID 89373836) is N'-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-N-methylmethanediamine.
What is the SMILES notation for N'-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-N-methylmethanediamine?
The canonical SMILES for N'-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-N-methylmethanediamine is CNCNCc1cc(Cl)c(OC)cc1C.
What is the InChIKey of N'-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-N-methylmethanediamine?
The InChIKey is NJOGTVOAGBRGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O/c1-8-4-11(15-3)10(12)5-9(8)6-14-7-13-2/h4-5,13-14H,6-7H2,1-3H3.
What are the key properties of N'-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-N-methylmethanediamine?
N'-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-N-methylmethanediamine has a molecular weight of 228.72 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-N-methylmethanediamine is sourced from PubChem (CID 89373836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).