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

C16H28N2 — CID 115201902

IUPACN'-[(4-butan-2-ylphenyl)methyl]-N-methylbutane-1,4-diamine
SMILESCCC(C)c1ccc(CNCCCCNC)cc1
InChIInChI=1S/C16H28N2/c1-4-14(2)16-9-7-15(8-10-16)13-18-12-6-5-11-17-3/h7-10,14,17-18H,4-6,11-13H2,1-3H3
InChIKeyLEKNTLGRXVTTKP-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.29
Rot. Bonds9

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

N'-[(4-butan-2-ylphenyl)methyl]-N-methylbutane-1,4-diamine (PubChem CID 115201902) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is N'-[(4-butan-2-ylphenyl)methyl]-N-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-[(4-butan-2-ylphenyl)methyl]-N-methylbutane-1,4-diamine
PubChem CID115201902
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC NameN'-[(4-butan-2-ylphenyl)methyl]-N-methylbutane-1,4-diamine
SMILESCCC(C)c1ccc(CNCCCCNC)cc1
InChIInChI=1S/C16H28N2/c1-4-14(2)16-9-7-15(8-10-16)13-18-12-6-5-11-17-3/h7-10,14,17-18H,4-6,11-13H2,1-3H3
InChIKeyLEKNTLGRXVTTKP-UHFFFAOYSA-N
XLogP3.29
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.29
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
6-(4-butan-2-ylphenyl)-N-methylhexan-1-amine
CID 65308641
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
N'-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine
CID 115203171
N-[(4-propan-2-ylphenyl)methyl]pentan-1-amine;hydrochloride
CID 17331857
3-(4-butan-2-ylphenyl)-N-methylbutan-1-amine
CID 112507884
N'-[(4-tert-butylphenyl)methyl]-N-methylbutane-1,4-diamine
CID 115201880
N'-[(4-fluorophenyl)methyl]-N-methylpropane-1,3-diamine
CID 4720014
N'-[(4-iodophenyl)methyl]-N-methylpropane-1,3-diamine
CID 103220678
4-iodo-N-[(4-propan-2-ylphenyl)methyl]butan-1-amine
CID 106844555
5-(4-butan-2-ylphenoxy)-N-ethylpentan-1-amine
CID 107668328

Frequently Asked Questions

What is the IUPAC name of N'-[(4-butan-2-ylphenyl)methyl]-N-methylbutane-1,4-diamine?
The IUPAC name of N'-[(4-butan-2-ylphenyl)methyl]-N-methylbutane-1,4-diamine (CID 115201902) is N'-[(4-butan-2-ylphenyl)methyl]-N-methylbutane-1,4-diamine.
What is the SMILES notation for N'-[(4-butan-2-ylphenyl)methyl]-N-methylbutane-1,4-diamine?
The canonical SMILES for N'-[(4-butan-2-ylphenyl)methyl]-N-methylbutane-1,4-diamine is CCC(C)c1ccc(CNCCCCNC)cc1.
What is the InChIKey of N'-[(4-butan-2-ylphenyl)methyl]-N-methylbutane-1,4-diamine?
The InChIKey is LEKNTLGRXVTTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-4-14(2)16-9-7-15(8-10-16)13-18-12-6-5-11-17-3/h7-10,14,17-18H,4-6,11-13H2,1-3H3.
What are the key properties of N'-[(4-butan-2-ylphenyl)methyl]-N-methylbutane-1,4-diamine?
N'-[(4-butan-2-ylphenyl)methyl]-N-methylbutane-1,4-diamine has a molecular weight of 248.41 g/mol, XLogP of 3.29, 9 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]-N-methylbutane-1,4-diamine is sourced from PubChem (CID 115201902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).