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

C13H22N2 — CID 115195281

IUPACN'-[(4-butan-2-ylphenyl)methyl]ethane-1,2-diamine
SMILESCCC(C)c1ccc(CNCCN)cc1
InChIInChI=1S/C13H22N2/c1-3-11(2)13-6-4-12(5-7-13)10-15-9-8-14/h4-7,11,15H,3,8-10,14H2,1-2H3
InChIKeyQXRBLHMUKJCJNY-UHFFFAOYSA-N
MW206.33 g/mol
LogP2.25
Rot. Bonds6

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

N'-[(4-butan-2-ylphenyl)methyl]ethane-1,2-diamine (PubChem CID 115195281) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is N'-[(4-butan-2-ylphenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(4-butan-2-ylphenyl)methyl]ethane-1,2-diamine
PubChem CID115195281
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC NameN'-[(4-butan-2-ylphenyl)methyl]ethane-1,2-diamine
SMILESCCC(C)c1ccc(CNCCN)cc1
InChIInChI=1S/C13H22N2/c1-3-11(2)13-6-4-12(5-7-13)10-15-9-8-14/h4-7,11,15H,3,8-10,14H2,1-2H3
InChIKeyQXRBLHMUKJCJNY-UHFFFAOYSA-N
XLogP2.25
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 52.25
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]-2-methylbutane-1,4-diamine
CID 115203171
N'-[(4-butan-2-ylphenyl)methyl]-N-methylbutane-1,4-diamine
CID 115201902
N-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine
CID 115202535
N'-[3-[(4-propan-2-ylphenyl)methylamino]propyl]butane-1,4-diamine
CID 58965144
N'-[(4-aminophenyl)methyl]ethane-1,2-diamine
CID 13286601
2-[[(4-butan-2-ylphenyl)methylamino]methyl]-3-methylbutanenitrile
CID 115254458
N'-[[4-[(3-aminopropylamino)methyl]phenyl]methyl]propane-1,3-diamine
CID 10106170
1-[[(4-butan-2-ylphenyl)methylamino]methyl]cyclobutane-1-carbonitrile
CID 115245245
N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine
CID 71329852
4-butan-2-yl-N-[(4-chlorophenyl)methyl]aniline
CID 43230048
2-(4-butan-2-ylphenyl)-N-(hydrazinylmethyl)ethanamine
CID 115261083
N'-[(4-trimethylsilylphenyl)methyl]ethane-1,2-diamine
CID 103437754

Frequently Asked Questions

What is the IUPAC name of N'-[(4-butan-2-ylphenyl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-[(4-butan-2-ylphenyl)methyl]ethane-1,2-diamine (CID 115195281) is N'-[(4-butan-2-ylphenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(4-butan-2-ylphenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[(4-butan-2-ylphenyl)methyl]ethane-1,2-diamine is CCC(C)c1ccc(CNCCN)cc1.
What is the InChIKey of N'-[(4-butan-2-ylphenyl)methyl]ethane-1,2-diamine?
The InChIKey is QXRBLHMUKJCJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2/c1-3-11(2)13-6-4-12(5-7-13)10-15-9-8-14/h4-7,11,15H,3,8-10,14H2,1-2H3.
What are the key properties of N'-[(4-butan-2-ylphenyl)methyl]ethane-1,2-diamine?
N'-[(4-butan-2-ylphenyl)methyl]ethane-1,2-diamine has a molecular weight of 206.33 g/mol, XLogP of 2.25, 6 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]ethane-1,2-diamine is sourced from PubChem (CID 115195281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).