N'-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine

C16H28N2 — CID 115203171

IUPACN'-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine
SMILESCCC(C)c1ccc(CNCCC(C)CN)cc1
InChIInChI=1S/C16H28N2/c1-4-14(3)16-7-5-15(6-8-16)12-18-10-9-13(2)11-17/h5-8,13-14,18H,4,9-12,17H2,1-3H3
InChIKeyXGXYDWKZYCEVBM-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.27
Rot. Bonds8

About N'-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine

N'-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine (PubChem CID 115203171) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is N'-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine
PubChem CID115203171
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC NameN'-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine
SMILESCCC(C)c1ccc(CNCCC(C)CN)cc1
InChIInChI=1S/C16H28N2/c1-4-14(3)16-7-5-15(6-8-16)12-18-10-9-13(2)11-17/h5-8,13-14,18H,4,9-12,17H2,1-3H3
InChIKeyXGXYDWKZYCEVBM-UHFFFAOYSA-N
XLogP3.27
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.27
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'-[(4-butan-2-ylphenyl)methyl]ethane-1,2-diamine
CID 115195281
N-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine
CID 115202535
N'-[(4-butan-2-ylphenyl)methyl]-N-methylbutane-1,4-diamine
CID 115201902
2-methyl-N'-(thiophen-3-ylmethyl)butane-1,4-diamine
CID 81079572
1-[[(4-butan-2-ylphenyl)methylamino]methyl]cyclobutane-1-carbonitrile
CID 115245245
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylbutane-1,4-diamine
CID 115203172
2-[[(4-butan-2-ylphenyl)methylamino]methyl]-3-methylbutanenitrile
CID 115254458
N'-[(4-ethylsulfanylphenyl)methyl]-2-methylpropane-1,3-diamine
CID 115198540
2-(4-butan-2-ylphenyl)-N-(hydrazinylmethyl)ethanamine
CID 115261083
2-fluoro-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 80695833
N-[2-(4-butan-2-ylphenyl)ethyl]-2-methylpropan-1-amine
CID 82262124
N'-(furan-2-ylmethyl)-2-methylbutane-1,4-diamine
CID 79001737

Frequently Asked Questions

What is the IUPAC name of N'-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine?
The IUPAC name of N'-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine (CID 115203171) is N'-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine.
What is the SMILES notation for N'-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine?
The canonical SMILES for N'-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine is CCC(C)c1ccc(CNCCC(C)CN)cc1.
What is the InChIKey of N'-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine?
The InChIKey is XGXYDWKZYCEVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-4-14(3)16-7-5-15(6-8-16)12-18-10-9-13(2)11-17/h5-8,13-14,18H,4,9-12,17H2,1-3H3.
What are the key properties of N'-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine?
N'-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine has a molecular weight of 248.41 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine is sourced from PubChem (CID 115203171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).