N'-[(2,3,4-trimethoxyphenyl)methyl]butane-1,4-diamine

C14H24N2O3 — CID 60895231

IUPACN'-[(2,3,4-trimethoxyphenyl)methyl]butane-1,4-diamine
SMILESCOc1ccc(CNCCCCN)c(OC)c1OC
InChIInChI=1S/C14H24N2O3/c1-17-12-7-6-11(10-16-9-5-4-8-15)13(18-2)14(12)19-3/h6-7,16H,4-5,8-10,15H2,1-3H3
InChIKeyIAIHOFTVVGSMPQ-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.54
Rot. Bonds9

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

N'-[(2,3,4-trimethoxyphenyl)methyl]butane-1,4-diamine (PubChem CID 60895231) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is N'-[(2,3,4-trimethoxyphenyl)methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(2,3,4-trimethoxyphenyl)methyl]butane-1,4-diamine
PubChem CID60895231
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC NameN'-[(2,3,4-trimethoxyphenyl)methyl]butane-1,4-diamine
SMILESCOc1ccc(CNCCCCN)c(OC)c1OC
InChIInChI=1S/C14H24N2O3/c1-17-12-7-6-11(10-16-9-5-4-8-15)13(18-2)14(12)19-3/h6-7,16H,4-5,8-10,15H2,1-3H3
InChIKeyIAIHOFTVVGSMPQ-UHFFFAOYSA-N
XLogP1.54
TPSA65.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,3,4-trimethoxyphenyl)methylamino]pentanamide
CID 106234716
5-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]hexan-1-amine
CID 79003454
N'-[(2,3,4-trimethoxyphenyl)methyl]-N-[2-[(2,3,4-trimethoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;trihydrochloride
CID 139593123
3-methylsulfinyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
CID 115632884
4-[(2,3,4-trimethoxyphenyl)methylamino]butanoic acid
CID 60782759
N'-[(2,3-dimethoxyphenyl)methyl]ethane-1,2-diamine
CID 60888346
N'-[(2-methoxy-5-methylphenyl)methyl]butane-1,4-diamine
CID 60894902
3-propan-2-yloxy-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17209007
N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine
CID 542258
3-[(2,3,4-trimethoxyphenyl)methylamino]propanamide
CID 43553337
N'-[(5-tert-butyl-2-methoxyphenyl)methyl]butane-1,4-diamine
CID 115201190
4-amino-N-[(2,3,4-trimethoxyphenyl)methyl]butanamide
CID 119285338

Frequently Asked Questions

What is the IUPAC name of N'-[(2,3,4-trimethoxyphenyl)methyl]butane-1,4-diamine?
The IUPAC name of N'-[(2,3,4-trimethoxyphenyl)methyl]butane-1,4-diamine (CID 60895231) is N'-[(2,3,4-trimethoxyphenyl)methyl]butane-1,4-diamine.
What is the SMILES notation for N'-[(2,3,4-trimethoxyphenyl)methyl]butane-1,4-diamine?
The canonical SMILES for N'-[(2,3,4-trimethoxyphenyl)methyl]butane-1,4-diamine is COc1ccc(CNCCCCN)c(OC)c1OC.
What is the InChIKey of N'-[(2,3,4-trimethoxyphenyl)methyl]butane-1,4-diamine?
The InChIKey is IAIHOFTVVGSMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-17-12-7-6-11(10-16-9-5-4-8-15)13(18-2)14(12)19-3/h6-7,16H,4-5,8-10,15H2,1-3H3.
What are the key properties of N'-[(2,3,4-trimethoxyphenyl)methyl]butane-1,4-diamine?
N'-[(2,3,4-trimethoxyphenyl)methyl]butane-1,4-diamine has a molecular weight of 268.36 g/mol, XLogP of 1.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2,3,4-trimethoxyphenyl)methyl]butane-1,4-diamine is sourced from PubChem (CID 60895231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).