N',N'-diethyl-N-[3-(4-methylphenyl)propyl]ethane-1,2-diamine

C16H28N2 — CID 113406144

IUPACN',N'-diethyl-N-[3-(4-methylphenyl)propyl]ethane-1,2-diamine
SMILESCCN(CC)CCNCCCc1ccc(C)cc1
InChIInChI=1S/C16H28N2/c1-4-18(5-2)14-13-17-12-6-7-16-10-8-15(3)9-11-16/h8-11,17H,4-7,12-14H2,1-3H3
InChIKeyBZHUNRCZLFLMRR-UHFFFAOYSA-N
MW248.41 g/mol
LogP2.86
Rot. Bonds9

About N',N'-diethyl-N-[3-(4-methylphenyl)propyl]ethane-1,2-diamine

N',N'-diethyl-N-[3-(4-methylphenyl)propyl]ethane-1,2-diamine (PubChem CID 113406144) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is N',N'-diethyl-N-[3-(4-methylphenyl)propyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[3-(4-methylphenyl)propyl]ethane-1,2-diamine
PubChem CID113406144
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC NameN',N'-diethyl-N-[3-(4-methylphenyl)propyl]ethane-1,2-diamine
SMILESCCN(CC)CCNCCCc1ccc(C)cc1
InChIInChI=1S/C16H28N2/c1-4-18(5-2)14-13-17-12-6-7-16-10-8-15(3)9-11-16/h8-11,17H,4-7,12-14H2,1-3H3
InChIKeyBZHUNRCZLFLMRR-UHFFFAOYSA-N
XLogP2.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-[3-(4-methylphenyl)propyl]-N-propylpropane-1,3-diamine
CID 113410199
N',N'-diethyl-N-(3-phenylpropyl)ethane-1,2-diamine;oxalic acid;hydrate
CID 19869425
N',N'-diethyl-N-(2-phenylethyl)ethane-1,2-diamine
CID 12882439
N-[2-(4-ethenylphenyl)ethyl]-N',N'-diethylethane-1,2-diamine
CID 139721911
1-[3-(diethylamino)propyl]-3-[2-(4-methylphenyl)ethyl]urea
CID 108891118
N-methyl-3-(4-methylphenyl)propan-1-amine
CID 10953856
3-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62505693
N-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-N',N'-diethylethane-1,2-diamine
CID 2125367
N-propyl-3-(4-propylphenyl)propan-1-amine
CID 64503973
3-chloro-N-[2-(4-methylphenyl)ethyl]propan-1-amine
CID 115215788
N-[2-(4-methylphenyl)ethyl]-5-phenylpentan-1-amine
CID 18790228
N'-methyl-N'-[(4-methylphenyl)methyl]-N-pentylethane-1,2-diamine
CID 62573254

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[3-(4-methylphenyl)propyl]ethane-1,2-diamine?
The IUPAC name of N',N'-diethyl-N-[3-(4-methylphenyl)propyl]ethane-1,2-diamine (CID 113406144) is N',N'-diethyl-N-[3-(4-methylphenyl)propyl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-diethyl-N-[3-(4-methylphenyl)propyl]ethane-1,2-diamine?
The canonical SMILES for N',N'-diethyl-N-[3-(4-methylphenyl)propyl]ethane-1,2-diamine is CCN(CC)CCNCCCc1ccc(C)cc1.
What is the InChIKey of N',N'-diethyl-N-[3-(4-methylphenyl)propyl]ethane-1,2-diamine?
The InChIKey is BZHUNRCZLFLMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-4-18(5-2)14-13-17-12-6-7-16-10-8-15(3)9-11-16/h8-11,17H,4-7,12-14H2,1-3H3.
What are the key properties of N',N'-diethyl-N-[3-(4-methylphenyl)propyl]ethane-1,2-diamine?
N',N'-diethyl-N-[3-(4-methylphenyl)propyl]ethane-1,2-diamine has a molecular weight of 248.41 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[3-(4-methylphenyl)propyl]ethane-1,2-diamine is sourced from PubChem (CID 113406144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).