N'-[(4-tert-butylphenyl)methyl]-N-methylbutane-1,4-diamine

C16H28N2 — CID 115201880

IUPACN'-[(4-tert-butylphenyl)methyl]-N-methylbutane-1,4-diamine
SMILESCNCCCCNCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H28N2/c1-16(2,3)15-9-7-14(8-10-15)13-18-12-6-5-11-17-4/h7-10,17-18H,5-6,11-13H2,1-4H3
InChIKeyYJAHGAHTLQUJQS-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.07
Rot. Bonds7

About N'-[(4-tert-butylphenyl)methyl]-N-methylbutane-1,4-diamine

N'-[(4-tert-butylphenyl)methyl]-N-methylbutane-1,4-diamine (PubChem CID 115201880) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is N'-[(4-tert-butylphenyl)methyl]-N-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-[(4-tert-butylphenyl)methyl]-N-methylbutane-1,4-diamine
PubChem CID115201880
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC NameN'-[(4-tert-butylphenyl)methyl]-N-methylbutane-1,4-diamine
SMILESCNCCCCNCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H28N2/c1-16(2,3)15-9-7-14(8-10-15)13-18-12-6-5-11-17-4/h7-10,17-18H,5-6,11-13H2,1-4H3
InChIKeyYJAHGAHTLQUJQS-UHFFFAOYSA-N
XLogP3.07
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N'-[4-[[4-[[4-[4-(methylamino)butylamino]butylamino]methyl]phenyl]methylamino]butyl]butane-1,4-diamine
CID 71765356
N'-[(4-ethylphenyl)methyl]-N-methylbutane-1,4-diamine
CID 115201878
4-[(4-tert-butylphenyl)methylamino]butanoic acid
CID 16770044
N'-[(4-fluorophenyl)methyl]-N-methylpropane-1,3-diamine
CID 4720014
N'-[(4-iodophenyl)methyl]-N-methylpropane-1,3-diamine
CID 103220678
2-butoxy-N-[(4-tert-butylphenyl)methyl]ethanamine
CID 61171818
N-[(4-tert-butylphenyl)methyl]-5-[4-[2-[1-[5-[(4-tert-butylphenyl)methylamino]pentyl]pyridin-1-ium-4-yl]ethyl]pyridin-1-ium-1-yl]pentan-1-amine
CID 102320897
2-[3-[(4-tert-butylphenyl)methylamino]propoxy]ethanol
CID 103992731
1-(4-tert-butylphenyl)-N-[[1-(methylaminomethyl)cyclopropyl]methyl]methanamine
CID 115244691
N'-[(4-butan-2-ylphenyl)methyl]-N-methylbutane-1,4-diamine
CID 115201902
4-[[3-(methylamino)propylamino]methyl]benzoic acid;dihydrochloride
CID 17159605
4-(4-tert-butylphenoxy)-N-methylbutan-1-amine
CID 62454221

Frequently Asked Questions

What is the IUPAC name of N'-[(4-tert-butylphenyl)methyl]-N-methylbutane-1,4-diamine?
The IUPAC name of N'-[(4-tert-butylphenyl)methyl]-N-methylbutane-1,4-diamine (CID 115201880) is N'-[(4-tert-butylphenyl)methyl]-N-methylbutane-1,4-diamine.
What is the SMILES notation for N'-[(4-tert-butylphenyl)methyl]-N-methylbutane-1,4-diamine?
The canonical SMILES for N'-[(4-tert-butylphenyl)methyl]-N-methylbutane-1,4-diamine is CNCCCCNCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N'-[(4-tert-butylphenyl)methyl]-N-methylbutane-1,4-diamine?
The InChIKey is YJAHGAHTLQUJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-16(2,3)15-9-7-14(8-10-15)13-18-12-6-5-11-17-4/h7-10,17-18H,5-6,11-13H2,1-4H3.
What are the key properties of N'-[(4-tert-butylphenyl)methyl]-N-methylbutane-1,4-diamine?
N'-[(4-tert-butylphenyl)methyl]-N-methylbutane-1,4-diamine has a molecular weight of 248.41 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-tert-butylphenyl)methyl]-N-methylbutane-1,4-diamine is sourced from PubChem (CID 115201880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).