N'-(5-chloro-2-methoxy-3-methylphenyl)-N'-methylbutane-1,4-diamine

C13H21ClN2O — CID 115201119

IUPACN'-(5-chloro-2-methoxy-3-methylphenyl)-N'-methylbutane-1,4-diamine
SMILESCOc1c(C)cc(Cl)cc1N(C)CCCCN
InChIInChI=1S/C13H21ClN2O/c1-10-8-11(14)9-12(13(10)17-3)16(2)7-5-4-6-15/h8-9H,4-7,15H2,1-3H3
InChIKeyNLJFYERHPYGBNS-UHFFFAOYSA-N
MW256.78 g/mol
LogP2.83
Rot. Bonds6

About N'-(5-chloro-2-methoxy-3-methylphenyl)-N'-methylbutane-1,4-diamine

N'-(5-chloro-2-methoxy-3-methylphenyl)-N'-methylbutane-1,4-diamine (PubChem CID 115201119) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is N'-(5-chloro-2-methoxy-3-methylphenyl)-N'-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-(5-chloro-2-methoxy-3-methylphenyl)-N'-methylbutane-1,4-diamine
PubChem CID115201119
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC NameN'-(5-chloro-2-methoxy-3-methylphenyl)-N'-methylbutane-1,4-diamine
SMILESCOc1c(C)cc(Cl)cc1N(C)CCCCN
InChIInChI=1S/C13H21ClN2O/c1-10-8-11(14)9-12(13(10)17-3)16(2)7-5-4-6-15/h8-9H,4-7,15H2,1-3H3
InChIKeyNLJFYERHPYGBNS-UHFFFAOYSA-N
XLogP2.83
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2-methoxy-N,3-dimethylanilino)propan-1-ol
CID 115216751
2-(5-chloro-2-methoxy-N,3-dimethylanilino)ethanethiol
CID 115223816
N'-(5-chloro-2-methoxy-3-methylphenyl)-N-cyclopropyl-N'-methylethane-1,2-diamine
CID 115206873
2-N-(5-chloro-2-methoxy-3-methylphenyl)-2-N-methylpropane-1,2-diamine
CID 117039901
3-amino-N-(5-chloro-2-methoxy-3-methylphenyl)-N-methylpropanamide
CID 82499843
N'-(5-chloro-2-methylphenyl)-N'-methylpropane-1,3-diamine
CID 28772754
3-(3,5-dichloro-2-methoxy-N-methylanilino)propan-1-ol
CID 115216753
N'-(2-methoxy-5-methylphenyl)-N'-methylbutane-1,4-diamine
CID 94259004
N'-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butane-1,4-diamine
CID 115201216
(5-chloro-2-methoxy-3-methylphenyl)-methylcarbamothioic S-acid
CID 115169836
N'-(2-methoxy-3,5-dimethylphenyl)-N',2-dimethylbutane-1,4-diamine
CID 115203086
N'-(2,4-dimethoxyphenyl)-N'-methylbutane-1,4-diamine
CID 94264285

Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-2-methoxy-3-methylphenyl)-N'-methylbutane-1,4-diamine?
The IUPAC name of N'-(5-chloro-2-methoxy-3-methylphenyl)-N'-methylbutane-1,4-diamine (CID 115201119) is N'-(5-chloro-2-methoxy-3-methylphenyl)-N'-methylbutane-1,4-diamine.
What is the SMILES notation for N'-(5-chloro-2-methoxy-3-methylphenyl)-N'-methylbutane-1,4-diamine?
The canonical SMILES for N'-(5-chloro-2-methoxy-3-methylphenyl)-N'-methylbutane-1,4-diamine is COc1c(C)cc(Cl)cc1N(C)CCCCN.
What is the InChIKey of N'-(5-chloro-2-methoxy-3-methylphenyl)-N'-methylbutane-1,4-diamine?
The InChIKey is NLJFYERHPYGBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-10-8-11(14)9-12(13(10)17-3)16(2)7-5-4-6-15/h8-9H,4-7,15H2,1-3H3.
What are the key properties of N'-(5-chloro-2-methoxy-3-methylphenyl)-N'-methylbutane-1,4-diamine?
N'-(5-chloro-2-methoxy-3-methylphenyl)-N'-methylbutane-1,4-diamine has a molecular weight of 256.78 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-2-methoxy-3-methylphenyl)-N'-methylbutane-1,4-diamine is sourced from PubChem (CID 115201119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).