1-N'-(4-methylphenyl)butane-1,1-diamine

C11H18N2 — CID 143703381

IUPAC1-N'-(4-methylphenyl)butane-1,1-diamine
SMILESCCCC(N)Nc1ccc(C)cc1
InChIInChI=1S/C11H18N2/c1-3-4-11(12)13-10-7-5-9(2)6-8-10/h5-8,11,13H,3-4,12H2,1-2H3
InChIKeyBKIGLOICUNVJLK-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.49
Rot. Bonds4

About 1-N'-(4-methylphenyl)butane-1,1-diamine

1-N'-(4-methylphenyl)butane-1,1-diamine (PubChem CID 143703381) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 1-N'-(4-methylphenyl)butane-1,1-diamine.

Molecular Properties

Compound Name1-N'-(4-methylphenyl)butane-1,1-diamine
PubChem CID143703381
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name1-N'-(4-methylphenyl)butane-1,1-diamine
SMILESCCCC(N)Nc1ccc(C)cc1
InChIInChI=1S/C11H18N2/c1-3-4-11(12)13-10-7-5-9(2)6-8-10/h5-8,11,13H,3-4,12H2,1-2H3
InChIKeyBKIGLOICUNVJLK-UHFFFAOYSA-N
XLogP2.49
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-octan-4-ylaniline
CID 12779858
ethyl 3-(4-methylanilino)hexanoate
CID 155464444
3-methyl-2-N-(4-methylphenyl)pentane-1,2-diamine
CID 65377551
2-N-(4-methylphenyl)propane-1,2-diamine
CID 12693167
3-(4-methylanilino)hexanoylcarbamic acid
CID 69428420
1-N,1-N'-bis(4-methylphenyl)ethane-1,1-diamine
CID 87484866
ethyl (2S)-3-hydroxy-2-(4-methylanilino)propanoate
CID 167650197
diethyl-bis(4-methylanilino)phosphanium
CID 132582432
1-N'-(4-chlorophenyl)propane-1,1-diamine
CID 70466572
N-[1-(2-chlorophenyl)pentan-2-yl]-4-methylaniline
CID 10989831
ethyl (2S)-2-(4-methylanilino)-4-methylsulfanylbutanoate
CID 67365394
4-methyl-N-[1-(4-methylphenyl)butan-2-yl]aniline
CID 164667835

Frequently Asked Questions

What is the IUPAC name of 1-N'-(4-methylphenyl)butane-1,1-diamine?
The IUPAC name of 1-N'-(4-methylphenyl)butane-1,1-diamine (CID 143703381) is 1-N'-(4-methylphenyl)butane-1,1-diamine.
What is the SMILES notation for 1-N'-(4-methylphenyl)butane-1,1-diamine?
The canonical SMILES for 1-N'-(4-methylphenyl)butane-1,1-diamine is CCCC(N)Nc1ccc(C)cc1.
What is the InChIKey of 1-N'-(4-methylphenyl)butane-1,1-diamine?
The InChIKey is BKIGLOICUNVJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-3-4-11(12)13-10-7-5-9(2)6-8-10/h5-8,11,13H,3-4,12H2,1-2H3.
What are the key properties of 1-N'-(4-methylphenyl)butane-1,1-diamine?
1-N'-(4-methylphenyl)butane-1,1-diamine has a molecular weight of 178.28 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(4-methylphenyl)butane-1,1-diamine is sourced from PubChem (CID 143703381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).