N'-[2-(3,4-dimethylphenyl)ethyl]methanediamine

C11H18N2 — CID 115225997

IUPACN'-[2-(3,4-dimethylphenyl)ethyl]methanediamine
SMILESCc1ccc(CCNCN)cc1C
InChIInChI=1S/C11H18N2/c1-9-3-4-11(7-10(9)2)5-6-13-8-12/h3-4,7,13H,5-6,8,12H2,1-2H3
InChIKeyLKKDOTCJLVLJIR-UHFFFAOYSA-N
MW178.28 g/mol
LogP1.35
Rot. Bonds4

About N'-[2-(3,4-dimethylphenyl)ethyl]methanediamine

N'-[2-(3,4-dimethylphenyl)ethyl]methanediamine (PubChem CID 115225997) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is N'-[2-(3,4-dimethylphenyl)ethyl]methanediamine.

Molecular Properties

Compound NameN'-[2-(3,4-dimethylphenyl)ethyl]methanediamine
PubChem CID115225997
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC NameN'-[2-(3,4-dimethylphenyl)ethyl]methanediamine
SMILESCc1ccc(CCNCN)cc1C
InChIInChI=1S/C11H18N2/c1-9-3-4-11(7-10(9)2)5-6-13-8-12/h3-4,7,13H,5-6,8,12H2,1-2H3
InChIKeyLKKDOTCJLVLJIR-UHFFFAOYSA-N
XLogP1.35
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 ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(4-fluoro-3-methylphenyl)ethyl]methanediamine
CID 115226004
N'-[2-(3,4-dimethylphenyl)ethyl]-2,2-dimethylpropane-1,3-diamine
CID 115200140
2-(3,4-dimethylphenyl)-N-ethylethanamine;ethane;molecular hydrogen
CID 145215034
2-(3,4-dimethylphenyl)-N-[(4-methylphenyl)methyl]ethanamine
CID 144851881
N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(3,4-dimethylphenyl)ethanamine
CID 115245892
2-[2-(3,4-dimethylphenyl)ethylamino]acetic acid
CID 67679767
4-(3,4-dimethylphenyl)butan-1-amine
CID 19797655
N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(3,4-dimethylphenyl)ethanamine
CID 115249546
2-amino-N-[2-(3,4-dimethylphenyl)ethyl]acetamide
CID 82492265
N'-[2-(4-tert-butylphenyl)ethyl]methanediamine
CID 115225996
N'-[2-(4-fluoro-3-methylphenyl)ethyl]butane-1,4-diamine
CID 115201373
N'-[2-(4-methoxyphenyl)ethyl]methanediamine
CID 115226003

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,4-dimethylphenyl)ethyl]methanediamine?
The IUPAC name of N'-[2-(3,4-dimethylphenyl)ethyl]methanediamine (CID 115225997) is N'-[2-(3,4-dimethylphenyl)ethyl]methanediamine.
What is the SMILES notation for N'-[2-(3,4-dimethylphenyl)ethyl]methanediamine?
The canonical SMILES for N'-[2-(3,4-dimethylphenyl)ethyl]methanediamine is Cc1ccc(CCNCN)cc1C.
What is the InChIKey of N'-[2-(3,4-dimethylphenyl)ethyl]methanediamine?
The InChIKey is LKKDOTCJLVLJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-9-3-4-11(7-10(9)2)5-6-13-8-12/h3-4,7,13H,5-6,8,12H2,1-2H3.
What are the key properties of N'-[2-(3,4-dimethylphenyl)ethyl]methanediamine?
N'-[2-(3,4-dimethylphenyl)ethyl]methanediamine has a molecular weight of 178.28 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,4-dimethylphenyl)ethyl]methanediamine is sourced from PubChem (CID 115225997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).