1-N,1-N-diethyl-3-N-methyl-4-(3-methylphenyl)butane-1,3-diamine

C16H28N2 — CID 79087525

IUPAC1-N,1-N-diethyl-3-N-methyl-4-(3-methylphenyl)butane-1,3-diamine
SMILESCCN(CC)CCC(Cc1cccc(C)c1)NC
InChIInChI=1S/C16H28N2/c1-5-18(6-2)11-10-16(17-4)13-15-9-7-8-14(3)12-15/h7-9,12,16-17H,5-6,10-11,13H2,1-4H3
InChIKeyUTNHBMYGEJKPQA-UHFFFAOYSA-N
MW248.41 g/mol
LogP2.86
Rot. Bonds8

About 1-N,1-N-diethyl-3-N-methyl-4-(3-methylphenyl)butane-1,3-diamine

1-N,1-N-diethyl-3-N-methyl-4-(3-methylphenyl)butane-1,3-diamine (PubChem CID 79087525) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 1-N,1-N-diethyl-3-N-methyl-4-(3-methylphenyl)butane-1,3-diamine.

Molecular Properties

Compound Name1-N,1-N-diethyl-3-N-methyl-4-(3-methylphenyl)butane-1,3-diamine
PubChem CID79087525
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name1-N,1-N-diethyl-3-N-methyl-4-(3-methylphenyl)butane-1,3-diamine
SMILESCCN(CC)CCC(Cc1cccc(C)c1)NC
InChIInChI=1S/C16H28N2/c1-5-18(6-2)11-10-16(17-4)13-15-9-7-8-14(3)12-15/h7-9,12,16-17H,5-6,10-11,13H2,1-4H3
InChIKeyUTNHBMYGEJKPQA-UHFFFAOYSA-N
XLogP2.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
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

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Related Compounds

1-N,1-N-diethyl-4-(3-fluorophenyl)-3-N-methylbutane-1,3-diamine
CID 79087242
1-(4-ethylphenyl)-N-methyl-4-(3-methylphenyl)butan-2-amine
CID 105101719
3-hydrazinyl-N,N-dimethyl-4-(3-methylphenyl)butan-1-amine
CID 105259182
N-methyl-1-(3-methylphenyl)-3-propylsulfanylpropan-2-amine
CID 65129089
4-methoxy-N,4-dimethyl-1-(3-methylphenyl)pentan-2-amine
CID 103024872
4-(3-bromo-5-fluorophenyl)-1-N,1-N-diethyl-3-N-methylbutane-1,3-diamine
CID 79709304
1-(2-ethyl-5-methylpyrazol-3-yl)-N-methyl-4-(3-methylphenyl)butan-2-amine
CID 105162422
1-(2-chlorophenyl)-N-methyl-4-(3-methylphenyl)butan-2-amine
CID 63527888
1-(cyclohexen-1-yl)-N-methyl-3-(3-methylphenyl)propan-2-amine
CID 116661499
N,N-diethyl-3-hydrazinyl-3-(3-methylphenyl)propan-1-amine
CID 105244054
1-N,1-N-diethyl-3-N-methylpentane-1,3-diamine
CID 79087133
1-(1,4-dimethylpiperazin-2-yl)-N-methyl-3-(3-methylphenyl)propan-2-amine
CID 115415288

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-diethyl-3-N-methyl-4-(3-methylphenyl)butane-1,3-diamine?
The IUPAC name of 1-N,1-N-diethyl-3-N-methyl-4-(3-methylphenyl)butane-1,3-diamine (CID 79087525) is 1-N,1-N-diethyl-3-N-methyl-4-(3-methylphenyl)butane-1,3-diamine.
What is the SMILES notation for 1-N,1-N-diethyl-3-N-methyl-4-(3-methylphenyl)butane-1,3-diamine?
The canonical SMILES for 1-N,1-N-diethyl-3-N-methyl-4-(3-methylphenyl)butane-1,3-diamine is CCN(CC)CCC(Cc1cccc(C)c1)NC.
What is the InChIKey of 1-N,1-N-diethyl-3-N-methyl-4-(3-methylphenyl)butane-1,3-diamine?
The InChIKey is UTNHBMYGEJKPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-5-18(6-2)11-10-16(17-4)13-15-9-7-8-14(3)12-15/h7-9,12,16-17H,5-6,10-11,13H2,1-4H3.
What are the key properties of 1-N,1-N-diethyl-3-N-methyl-4-(3-methylphenyl)butane-1,3-diamine?
1-N,1-N-diethyl-3-N-methyl-4-(3-methylphenyl)butane-1,3-diamine has a molecular weight of 248.41 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-diethyl-3-N-methyl-4-(3-methylphenyl)butane-1,3-diamine is sourced from PubChem (CID 79087525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).