N'-[(5-tert-butyl-2-methoxyphenyl)methyl]butane-1,4-diamine

C16H28N2O — CID 115201190

IUPACN'-[(5-tert-butyl-2-methoxyphenyl)methyl]butane-1,4-diamine
SMILESCOc1ccc(C(C)(C)C)cc1CNCCCCN
InChIInChI=1S/C16H28N2O/c1-16(2,3)14-7-8-15(19-4)13(11-14)12-18-10-6-5-9-17/h7-8,11,18H,5-6,9-10,12,17H2,1-4H3
InChIKeyOMAPFYPTGSBIBQ-UHFFFAOYSA-N
MW264.41 g/mol
LogP2.82
Rot. Bonds7

About N'-[(5-tert-butyl-2-methoxyphenyl)methyl]butane-1,4-diamine

N'-[(5-tert-butyl-2-methoxyphenyl)methyl]butane-1,4-diamine (PubChem CID 115201190) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is N'-[(5-tert-butyl-2-methoxyphenyl)methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(5-tert-butyl-2-methoxyphenyl)methyl]butane-1,4-diamine
PubChem CID115201190
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC NameN'-[(5-tert-butyl-2-methoxyphenyl)methyl]butane-1,4-diamine
SMILESCOc1ccc(C(C)(C)C)cc1CNCCCCN
InChIInChI=1S/C16H28N2O/c1-16(2,3)14-7-8-15(19-4)13(11-14)12-18-10-6-5-9-17/h7-8,11,18H,5-6,9-10,12,17H2,1-4H3
InChIKeyOMAPFYPTGSBIBQ-UHFFFAOYSA-N
XLogP2.82
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.82
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-methoxy-5-methylphenyl)methyl]butane-1,4-diamine
CID 60894902
2-[(5-tert-butyl-2-methoxyphenyl)methylamino]ethanol
CID 94687236
N'-[(5-tert-butyl-2-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine
CID 115205811
4-(5-tert-butyl-2-methoxyphenyl)butan-1-amine
CID 93185561
N'-[(4-tert-butyl-2-methylphenyl)methyl]butane-1,4-diamine
CID 115201234
N'-(5-tert-butyl-2-methoxyphenyl)butane-1,4-diamine
CID 115200968
N-(bromomethyl)-1-(5-tert-butyl-2-methoxyphenyl)methanamine
CID 115261853
N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine
CID 542258
N'-[(2,3,4-trimethoxyphenyl)methyl]butane-1,4-diamine
CID 60895231
(5-tert-butyl-2-methoxyphenyl)methanamine
CID 82075869
5-(5-tert-butyl-2-methoxyphenyl)-N-ethylpentan-1-amine
CID 70956835
2-[(2-aminoethylamino)methyl]-4-tert-butylphenol
CID 12761847

Frequently Asked Questions

What is the IUPAC name of N'-[(5-tert-butyl-2-methoxyphenyl)methyl]butane-1,4-diamine?
The IUPAC name of N'-[(5-tert-butyl-2-methoxyphenyl)methyl]butane-1,4-diamine (CID 115201190) is N'-[(5-tert-butyl-2-methoxyphenyl)methyl]butane-1,4-diamine.
What is the SMILES notation for N'-[(5-tert-butyl-2-methoxyphenyl)methyl]butane-1,4-diamine?
The canonical SMILES for N'-[(5-tert-butyl-2-methoxyphenyl)methyl]butane-1,4-diamine is COc1ccc(C(C)(C)C)cc1CNCCCCN.
What is the InChIKey of N'-[(5-tert-butyl-2-methoxyphenyl)methyl]butane-1,4-diamine?
The InChIKey is OMAPFYPTGSBIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-16(2,3)14-7-8-15(19-4)13(11-14)12-18-10-6-5-9-17/h7-8,11,18H,5-6,9-10,12,17H2,1-4H3.
What are the key properties of N'-[(5-tert-butyl-2-methoxyphenyl)methyl]butane-1,4-diamine?
N'-[(5-tert-butyl-2-methoxyphenyl)methyl]butane-1,4-diamine has a molecular weight of 264.41 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-tert-butyl-2-methoxyphenyl)methyl]butane-1,4-diamine is sourced from PubChem (CID 115201190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).