1-N-[(2-butylphenyl)methyl]-1-N'-(3-methylphenyl)ethane-1,1-diamine

C20H28N2 — CID 88761189

IUPAC1-N-[(2-butylphenyl)methyl]-1-N'-(3-methylphenyl)ethane-1,1-diamine
SMILESCCCCc1ccccc1CNC(C)Nc1cccc(C)c1
InChIInChI=1S/C20H28N2/c1-4-5-10-18-11-6-7-12-19(18)15-21-17(3)22-20-13-8-9-16(2)14-20/h6-9,11-14,17,21-22H,4-5,10,15H2,1-3H3
InChIKeyLZYHRGSNNCZGDN-UHFFFAOYSA-N
MW296.46 g/mol
LogP4.89
Rot. Bonds8

About 1-N-[(2-butylphenyl)methyl]-1-N'-(3-methylphenyl)ethane-1,1-diamine

1-N-[(2-butylphenyl)methyl]-1-N'-(3-methylphenyl)ethane-1,1-diamine (PubChem CID 88761189) has the molecular formula C20H28N2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 1-N-[(2-butylphenyl)methyl]-1-N'-(3-methylphenyl)ethane-1,1-diamine.

Molecular Properties

Compound Name1-N-[(2-butylphenyl)methyl]-1-N'-(3-methylphenyl)ethane-1,1-diamine
PubChem CID88761189
Molecular FormulaC20H28N2
Molecular Weight296.46 g/mol
Exact Mass296.23
IUPAC Name1-N-[(2-butylphenyl)methyl]-1-N'-(3-methylphenyl)ethane-1,1-diamine
SMILESCCCCc1ccccc1CNC(C)Nc1cccc(C)c1
InChIInChI=1S/C20H28N2/c1-4-5-10-18-11-6-7-12-19(18)15-21-17(3)22-20-13-8-9-16(2)14-20/h6-9,11-14,17,21-22H,4-5,10,15H2,1-3H3
InChIKeyLZYHRGSNNCZGDN-UHFFFAOYSA-N
XLogP4.89
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 54.89
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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2-butylphenyl)methyl]-1-N'-(3-methylphenyl)ethane-1,1-diamine?
The IUPAC name of 1-N-[(2-butylphenyl)methyl]-1-N'-(3-methylphenyl)ethane-1,1-diamine (CID 88761189) is 1-N-[(2-butylphenyl)methyl]-1-N'-(3-methylphenyl)ethane-1,1-diamine.
What is the SMILES notation for 1-N-[(2-butylphenyl)methyl]-1-N'-(3-methylphenyl)ethane-1,1-diamine?
The canonical SMILES for 1-N-[(2-butylphenyl)methyl]-1-N'-(3-methylphenyl)ethane-1,1-diamine is CCCCc1ccccc1CNC(C)Nc1cccc(C)c1.
What is the InChIKey of 1-N-[(2-butylphenyl)methyl]-1-N'-(3-methylphenyl)ethane-1,1-diamine?
The InChIKey is LZYHRGSNNCZGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2/c1-4-5-10-18-11-6-7-12-19(18)15-21-17(3)22-20-13-8-9-16(2)14-20/h6-9,11-14,17,21-22H,4-5,10,15H2,1-3H3.
What are the key properties of 1-N-[(2-butylphenyl)methyl]-1-N'-(3-methylphenyl)ethane-1,1-diamine?
1-N-[(2-butylphenyl)methyl]-1-N'-(3-methylphenyl)ethane-1,1-diamine has a molecular weight of 296.46 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2-butylphenyl)methyl]-1-N'-(3-methylphenyl)ethane-1,1-diamine is sourced from PubChem (CID 88761189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).