N'-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diamine

C12H19ClN2O2 — CID 82121102

IUPACN'-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diamine
SMILESCOc1cc(NCCCCN)c(OC)cc1Cl
InChIInChI=1S/C12H19ClN2O2/c1-16-11-8-10(15-6-4-3-5-14)12(17-2)7-9(11)13/h7-8,15H,3-6,14H2,1-2H3
InChIKeySGAFBHKGUBLABJ-UHFFFAOYSA-N
MW258.75 g/mol
LogP2.51
Rot. Bonds7

About N'-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diamine

N'-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diamine (PubChem CID 82121102) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is N'-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diamine
PubChem CID82121102
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC NameN'-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diamine
SMILESCOc1cc(NCCCCN)c(OC)cc1Cl
InChIInChI=1S/C12H19ClN2O2/c1-16-11-8-10(15-6-4-3-5-14)12(17-2)7-9(11)13/h7-8,15H,3-6,14H2,1-2H3
InChIKeySGAFBHKGUBLABJ-UHFFFAOYSA-N
XLogP2.51
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2,5-dimethoxyphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 82093412
N-(4-chloro-2,5-dimethoxyphenyl)-N',N'-dimethylethane-1,2-diamine
CID 28572779
N'-(2,4-dimethoxyphenyl)butane-1,4-diamine
CID 82114957
3-(4-chloro-2,5-dimethoxyanilino)propanamide
CID 43132016
4-chloro-2,5-dimethoxy-N-(2-propoxyethyl)aniline
CID 106451234
N'-(5-tert-butyl-2-methoxyphenyl)butane-1,4-diamine
CID 115200968
7-amino-N-(4-chloro-2,5-dimethoxyphenyl)heptanamide;hydrochloride
CID 119683375
2-(4-chloro-2,5-dimethoxyanilino)acetonitrile
CID 28572786
N'-(2,4-dibromo-5-methoxyphenyl)propane-1,3-diamine
CID 103411364
N'-(2-methoxyphenyl)butane-1,4-diamine
CID 94254161
methyl 4-(5-chloro-2,4-dimethoxyanilino)butanoate
CID 43377856
4-chloro-2,5-dimethoxy-N-(2-propylsulfonylethyl)aniline
CID 106722958

Frequently Asked Questions

What is the IUPAC name of N'-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diamine?
The IUPAC name of N'-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diamine (CID 82121102) is N'-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diamine.
What is the SMILES notation for N'-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diamine?
The canonical SMILES for N'-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diamine is COc1cc(NCCCCN)c(OC)cc1Cl.
What is the InChIKey of N'-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diamine?
The InChIKey is SGAFBHKGUBLABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2/c1-16-11-8-10(15-6-4-3-5-14)12(17-2)7-9(11)13/h7-8,15H,3-6,14H2,1-2H3.
What are the key properties of N'-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diamine?
N'-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diamine has a molecular weight of 258.75 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diamine is sourced from PubChem (CID 82121102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).