N'-[(2-methoxy-3,4,6-trimethylphenyl)methyl]butane-1,4-diamine

C15H26N2O — CID 115201256

IUPACN'-[(2-methoxy-3,4,6-trimethylphenyl)methyl]butane-1,4-diamine
SMILESCOc1c(C)c(C)cc(C)c1CNCCCCN
InChIInChI=1S/C15H26N2O/c1-11-9-12(2)14(15(18-4)13(11)3)10-17-8-6-5-7-16/h9,17H,5-8,10,16H2,1-4H3
InChIKeyATQHXJCAYPCYTI-UHFFFAOYSA-N
MW250.39 g/mol
LogP2.45
Rot. Bonds7

About N'-[(2-methoxy-3,4,6-trimethylphenyl)methyl]butane-1,4-diamine

N'-[(2-methoxy-3,4,6-trimethylphenyl)methyl]butane-1,4-diamine (PubChem CID 115201256) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is N'-[(2-methoxy-3,4,6-trimethylphenyl)methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(2-methoxy-3,4,6-trimethylphenyl)methyl]butane-1,4-diamine
PubChem CID115201256
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC NameN'-[(2-methoxy-3,4,6-trimethylphenyl)methyl]butane-1,4-diamine
SMILESCOc1c(C)c(C)cc(C)c1CNCCCCN
InChIInChI=1S/C15H26N2O/c1-11-9-12(2)14(15(18-4)13(11)3)10-17-8-6-5-7-16/h9,17H,5-8,10,16H2,1-4H3
InChIKeyATQHXJCAYPCYTI-UHFFFAOYSA-N
XLogP2.45
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.45
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

N'-[(2,3,5,6-tetramethylphenyl)methyl]propane-1,3-diamine
CID 115197180
1-[[(2-methoxy-3,4,6-trimethylphenyl)methylamino]methyl]cyclopropan-1-amine
CID 115256740
2-[(2-methoxy-3,4,6-trimethylphenyl)methylamino]acetamide
CID 115259952
N'-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butane-1,4-diamine
CID 115201216
N'-[(4,5-dimethoxy-2-methylphenyl)methyl]butane-1,4-diamine
CID 115201222
N'-[(4-methoxy-2,5-dimethylphenyl)methyl]butane-1,4-diamine
CID 115201196
N'-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]ethane-1,2-diamine
CID 115195356
N'-[2-(2-methoxy-3,4,6-trimethylphenyl)ethyl]-2-methylpropane-1,3-diamine
CID 115198816
4-[(4-methoxy-2,3,6-trimethylphenyl)methylamino]butan-1-ol
CID 115217636
4-(3-bromo-2-methoxy-4,6-dimethylphenyl)butan-1-amine
CID 117461386
N'-[(3,4,5-trimethoxyphenyl)methyl]propane-1,3-diamine
CID 60889130
N-[(2-methoxy-3,4,6-trimethylphenyl)methyl]-3-(methylamino)propanamide
CID 115153253

Frequently Asked Questions

What is the IUPAC name of N'-[(2-methoxy-3,4,6-trimethylphenyl)methyl]butane-1,4-diamine?
The IUPAC name of N'-[(2-methoxy-3,4,6-trimethylphenyl)methyl]butane-1,4-diamine (CID 115201256) is N'-[(2-methoxy-3,4,6-trimethylphenyl)methyl]butane-1,4-diamine.
What is the SMILES notation for N'-[(2-methoxy-3,4,6-trimethylphenyl)methyl]butane-1,4-diamine?
The canonical SMILES for N'-[(2-methoxy-3,4,6-trimethylphenyl)methyl]butane-1,4-diamine is COc1c(C)c(C)cc(C)c1CNCCCCN.
What is the InChIKey of N'-[(2-methoxy-3,4,6-trimethylphenyl)methyl]butane-1,4-diamine?
The InChIKey is ATQHXJCAYPCYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O/c1-11-9-12(2)14(15(18-4)13(11)3)10-17-8-6-5-7-16/h9,17H,5-8,10,16H2,1-4H3.
What are the key properties of N'-[(2-methoxy-3,4,6-trimethylphenyl)methyl]butane-1,4-diamine?
N'-[(2-methoxy-3,4,6-trimethylphenyl)methyl]butane-1,4-diamine has a molecular weight of 250.39 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-methoxy-3,4,6-trimethylphenyl)methyl]butane-1,4-diamine is sourced from PubChem (CID 115201256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).