N'-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butane-1,4-diamine

C13H21ClN2O — CID 115201216

IUPACN'-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butane-1,4-diamine
SMILESCOc1c(C)cc(Cl)cc1CNCCCCN
InChIInChI=1S/C13H21ClN2O/c1-10-7-12(14)8-11(13(10)17-2)9-16-6-4-3-5-15/h7-8,16H,3-6,9,15H2,1-2H3
InChIKeyQLRXDSCMYOPRCT-UHFFFAOYSA-N
MW256.78 g/mol
LogP2.49
Rot. Bonds7

About N'-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butane-1,4-diamine

N'-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butane-1,4-diamine (PubChem CID 115201216) 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)methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butane-1,4-diamine
PubChem CID115201216
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC NameN'-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butane-1,4-diamine
SMILESCOc1c(C)cc(Cl)cc1CNCCCCN
InChIInChI=1S/C13H21ClN2O/c1-10-7-12(14)8-11(13(10)17-2)9-16-6-4-3-5-15/h7-8,16H,3-6,9,15H2,1-2H3
InChIKeyQLRXDSCMYOPRCT-UHFFFAOYSA-N
XLogP2.49
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 52.49
H-Bond Donors ≤ 52
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-3-methylphenyl)methylamino]propanenitrile
CID 115230880
1-(5-chloro-2-methoxy-3-methylphenyl)-N-methylmethanamine
CID 66679686
N'-[(4,5-dimethoxy-2-methylphenyl)methyl]butane-1,4-diamine
CID 115201222
1-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propan-2-one
CID 115234732
N'-[(4-methoxy-2,5-dimethylphenyl)methyl]butane-1,4-diamine
CID 115201196
N'-[(2-methoxy-3,4,6-trimethylphenyl)methyl]butane-1,4-diamine
CID 115201256
2-[(4-aminobutylamino)methyl]-4-chlorophenol
CID 60894703
N'-[(2,3,4-trimethoxyphenyl)methyl]butane-1,4-diamine
CID 60895231
O-[(5-chloro-2-methoxy-3-methylphenyl)methyl]hydroxylamine
CID 83700383
N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]propanamide
CID 110782924
N'-[(2-methoxy-5-methylphenyl)methyl]butane-1,4-diamine
CID 60894902
N-[3-(5-chloro-2-methoxy-3-methylphenyl)propyl]-2-methylpropan-2-amine
CID 98033387

Frequently Asked Questions

What is the IUPAC name of N'-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butane-1,4-diamine?
The IUPAC name of N'-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butane-1,4-diamine (CID 115201216) is N'-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butane-1,4-diamine.
What is the SMILES notation for N'-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butane-1,4-diamine?
The canonical SMILES for N'-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butane-1,4-diamine is COc1c(C)cc(Cl)cc1CNCCCCN.
What is the InChIKey of N'-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butane-1,4-diamine?
The InChIKey is QLRXDSCMYOPRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-10-7-12(14)8-11(13(10)17-2)9-16-6-4-3-5-15/h7-8,16H,3-6,9,15H2,1-2H3.
What are the key properties of N'-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butane-1,4-diamine?
N'-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butane-1,4-diamine has a molecular weight of 256.78 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butane-1,4-diamine is sourced from PubChem (CID 115201216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).