1-(3,4-dimethylphenyl)-N'-methyl-N'-pentylethane-1,2-diamine

C16H28N2 — CID 43294808

IUPAC1-(3,4-dimethylphenyl)-N'-methyl-N'-pentylethane-1,2-diamine
SMILESCCCCCN(C)CC(N)c1ccc(C)c(C)c1
InChIInChI=1S/C16H28N2/c1-5-6-7-10-18(4)12-16(17)15-9-8-13(2)14(3)11-15/h8-9,11,16H,5-7,10,12,17H2,1-4H3
InChIKeyLNKKTAMTJNPUSG-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.43
Rot. Bonds7

About 1-(3,4-dimethylphenyl)-N'-methyl-N'-pentylethane-1,2-diamine

1-(3,4-dimethylphenyl)-N'-methyl-N'-pentylethane-1,2-diamine (PubChem CID 43294808) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-N'-methyl-N'-pentylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-N'-methyl-N'-pentylethane-1,2-diamine
PubChem CID43294808
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name1-(3,4-dimethylphenyl)-N'-methyl-N'-pentylethane-1,2-diamine
SMILESCCCCCN(C)CC(N)c1ccc(C)c(C)c1
InChIInChI=1S/C16H28N2/c1-5-6-7-10-18(4)12-16(17)15-9-8-13(2)14(3)11-15/h8-9,11,16H,5-7,10,12,17H2,1-4H3
InChIKeyLNKKTAMTJNPUSG-UHFFFAOYSA-N
XLogP3.43
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.43
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

(1R)-1-(3,4-dimethylphenyl)hexan-1-amine;hydrochloride
CID 171200481
1-(3,4-dimethylphenyl)-N'-methyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 60890798
1-(4-ethoxyphenyl)-N'-methyl-N'-pentylethane-1,2-diamine
CID 43294826
N'-butyl-N'-methyl-1-(4-propylphenyl)ethane-1,2-diamine
CID 43105672
1-(3,4-dimethylphenyl)-2-pentylsulfanylethanamine
CID 107763036
1-(3,4-dimethoxyphenyl)-N'-methyl-N'-propylethane-1,2-diamine
CID 43271198
N'-methyl-1-(3-methylphenyl)-N'-propylethane-1,2-diamine
CID 61308176
N'-[2-amino-2-(4-methylphenyl)ethyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63695196
1-N-decyl-1-N-methylpropane-1,2-diamine
CID 63758995
1-(3,4-dimethylphenyl)-N-methyl-N'-pentyl-N'-propan-2-ylethane-1,2-diamine
CID 63468338
N'-methyl-1-naphthalen-1-yl-N'-pentylethane-1,2-diamine
CID 43294791
4-[1-(3,4-dimethylphenyl)decyl]-1,2-dimethylbenzene
CID 23336050

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-N'-methyl-N'-pentylethane-1,2-diamine?
The IUPAC name of 1-(3,4-dimethylphenyl)-N'-methyl-N'-pentylethane-1,2-diamine (CID 43294808) is 1-(3,4-dimethylphenyl)-N'-methyl-N'-pentylethane-1,2-diamine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-N'-methyl-N'-pentylethane-1,2-diamine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-N'-methyl-N'-pentylethane-1,2-diamine is CCCCCN(C)CC(N)c1ccc(C)c(C)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-N'-methyl-N'-pentylethane-1,2-diamine?
The InChIKey is LNKKTAMTJNPUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-5-6-7-10-18(4)12-16(17)15-9-8-13(2)14(3)11-15/h8-9,11,16H,5-7,10,12,17H2,1-4H3.
What are the key properties of 1-(3,4-dimethylphenyl)-N'-methyl-N'-pentylethane-1,2-diamine?
1-(3,4-dimethylphenyl)-N'-methyl-N'-pentylethane-1,2-diamine has a molecular weight of 248.41 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-N'-methyl-N'-pentylethane-1,2-diamine is sourced from PubChem (CID 43294808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).