N',N'-diamino-N-(2-methylphenyl)ethane-1,2-diamine

C9H16N4 — CID 141424845

IUPACN',N'-diamino-N-(2-methylphenyl)ethane-1,2-diamine
SMILESCc1ccccc1NCCN(N)N
InChIInChI=1S/C9H16N4/c1-8-4-2-3-5-9(8)12-6-7-13(10)11/h2-5,12H,6-7,10-11H2,1H3
InChIKeyKVSMGEXTHPJBRL-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.46
Rot. Bonds4

About N',N'-diamino-N-(2-methylphenyl)ethane-1,2-diamine

N',N'-diamino-N-(2-methylphenyl)ethane-1,2-diamine (PubChem CID 141424845) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is N',N'-diamino-N-(2-methylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-diamino-N-(2-methylphenyl)ethane-1,2-diamine
PubChem CID141424845
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC NameN',N'-diamino-N-(2-methylphenyl)ethane-1,2-diamine
SMILESCc1ccccc1NCCN(N)N
InChIInChI=1S/C9H16N4/c1-8-4-2-3-5-9(8)12-6-7-13(10)11/h2-5,12H,6-7,10-11H2,1H3
InChIKeyKVSMGEXTHPJBRL-UHFFFAOYSA-N
XLogP0.46
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N,N'-bis(2-methylphenyl)ethane-1,2-diamine
CID 62555257
N',N'-dimethyl-N-(2-methylphenyl)propane-1,3-diamine
CID 3021697
N'-methyl-N-(2-methylphenyl)-N'-(3-methylsulfanylpropyl)ethane-1,2-diamine
CID 114238373
N'-ethyl-N,N-dimethyl-N'-[2-(2-methylanilino)ethyl]propane-1,3-diamine
CID 102997809
3-(2-methylanilino)propan-1-ol
CID 18005925
CID 175798397
CID 175798397
N-(3-bromobutyl)-2-methylaniline
CID 90819159
4-(2-methylanilino)butan-2-ol
CID 112693026
N'-methyl-N'-[(2-methylfuran-3-yl)methyl]-N-(2-methylphenyl)ethane-1,2-diamine
CID 62558966
N'-methyl-N-(2-methylphenyl)-N'-(thiolan-3-yl)ethane-1,2-diamine
CID 62561502
N'-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-(2-methylphenyl)ethane-1,2-diamine
CID 62554031
N'-hydroxy-4-(2-methylanilino)butanimidamide
CID 77025856

Frequently Asked Questions

What is the IUPAC name of N',N'-diamino-N-(2-methylphenyl)ethane-1,2-diamine?
The IUPAC name of N',N'-diamino-N-(2-methylphenyl)ethane-1,2-diamine (CID 141424845) is N',N'-diamino-N-(2-methylphenyl)ethane-1,2-diamine.
What is the SMILES notation for N',N'-diamino-N-(2-methylphenyl)ethane-1,2-diamine?
The canonical SMILES for N',N'-diamino-N-(2-methylphenyl)ethane-1,2-diamine is Cc1ccccc1NCCN(N)N.
What is the InChIKey of N',N'-diamino-N-(2-methylphenyl)ethane-1,2-diamine?
The InChIKey is KVSMGEXTHPJBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c1-8-4-2-3-5-9(8)12-6-7-13(10)11/h2-5,12H,6-7,10-11H2,1H3.
What are the key properties of N',N'-diamino-N-(2-methylphenyl)ethane-1,2-diamine?
N',N'-diamino-N-(2-methylphenyl)ethane-1,2-diamine has a molecular weight of 180.25 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diamino-N-(2-methylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 141424845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).