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

C17H30N2O — CID 62412294

IUPACN'-[(3-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)butane-1,4-diamine
SMILESCOc1cccc(CN(C)CCCCNCC(C)C)c1
InChIInChI=1S/C17H30N2O/c1-15(2)13-18-10-5-6-11-19(3)14-16-8-7-9-17(12-16)20-4/h7-9,12,15,18H,5-6,10-11,13-14H2,1-4H3
InChIKeyWIMXCGPSHOVTDK-UHFFFAOYSA-N
MW278.44 g/mol
LogP3.15
Rot. Bonds10

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

N'-[(3-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)butane-1,4-diamine (PubChem CID 62412294) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is N'-[(3-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(3-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)butane-1,4-diamine
PubChem CID62412294
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC NameN'-[(3-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)butane-1,4-diamine
SMILESCOc1cccc(CN(C)CCCCNCC(C)C)c1
InChIInChI=1S/C17H30N2O/c1-15(2)13-18-10-5-6-11-19(3)14-16-8-7-9-17(12-16)20-4/h7-9,12,15,18H,5-6,10-11,13-14H2,1-4H3
InChIKeyWIMXCGPSHOVTDK-UHFFFAOYSA-N
XLogP3.15
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.15
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

N'-[(4-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)pentane-1,5-diamine
CID 62435035
6-[(3-methoxyphenyl)methyl-methylamino]hexan-1-ol
CID 103737738
3-chloro-N-[(3-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 61417614
4-[(3-methoxyphenyl)methyl-methylamino]butanenitrile
CID 60690539
N-(3-ethoxypropyl)-N'-[(3-methoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 62556922
5-[(3-methoxyphenyl)methyl-methylamino]pentanoic acid
CID 61417598
N'-[(3-fluorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 62418448
N-methyl-N-[[3-[(2-methylpropylamino)methyl]phenyl]methyl]pentan-1-amine
CID 62422254
N'-[(3-methoxyphenyl)methyl]-N',2,2-trimethylpentane-1,5-diamine
CID 65253981
2-[(3-methoxyphenyl)methyl-methylamino]-N-(2-methylpropylcarbamoyl)acetamide
CID 8780580
N-[3-[(3-methoxyphenyl)methyl-methylamino]propyl]-2-(4-methylphenyl)propanamide
CID 71105768
1-N-[(3-methoxyphenyl)methyl]-1-N,3-N,4,4-tetramethylpentane-1,3-diamine
CID 62624272

Frequently Asked Questions

What is the IUPAC name of N'-[(3-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)butane-1,4-diamine?
The IUPAC name of N'-[(3-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)butane-1,4-diamine (CID 62412294) is N'-[(3-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)butane-1,4-diamine.
What is the SMILES notation for N'-[(3-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)butane-1,4-diamine?
The canonical SMILES for N'-[(3-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)butane-1,4-diamine is COc1cccc(CN(C)CCCCNCC(C)C)c1.
What is the InChIKey of N'-[(3-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)butane-1,4-diamine?
The InChIKey is WIMXCGPSHOVTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-15(2)13-18-10-5-6-11-19(3)14-16-8-7-9-17(12-16)20-4/h7-9,12,15,18H,5-6,10-11,13-14H2,1-4H3.
What are the key properties of N'-[(3-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)butane-1,4-diamine?
N'-[(3-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)butane-1,4-diamine has a molecular weight of 278.44 g/mol, XLogP of 3.15, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)butane-1,4-diamine is sourced from PubChem (CID 62412294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).