1-N-ethyl-3-N,2,2-trimethyl-1-N-(2-methylphenyl)butane-1,3-diamine

C16H28N2 — CID 66453180

IUPAC1-N-ethyl-3-N,2,2-trimethyl-1-N-(2-methylphenyl)butane-1,3-diamine
SMILESCCN(CC(C)(C)C(C)NC)c1ccccc1C
InChIInChI=1S/C16H28N2/c1-7-18(12-16(4,5)14(3)17-6)15-11-9-8-10-13(15)2/h8-11,14,17H,7,12H2,1-6H3
InChIKeyFBALUTKDNMSXNT-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.46
Rot. Bonds6

About 1-N-ethyl-3-N,2,2-trimethyl-1-N-(2-methylphenyl)butane-1,3-diamine

1-N-ethyl-3-N,2,2-trimethyl-1-N-(2-methylphenyl)butane-1,3-diamine (PubChem CID 66453180) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 1-N-ethyl-3-N,2,2-trimethyl-1-N-(2-methylphenyl)butane-1,3-diamine.

Molecular Properties

Compound Name1-N-ethyl-3-N,2,2-trimethyl-1-N-(2-methylphenyl)butane-1,3-diamine
PubChem CID66453180
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name1-N-ethyl-3-N,2,2-trimethyl-1-N-(2-methylphenyl)butane-1,3-diamine
SMILESCCN(CC(C)(C)C(C)NC)c1ccccc1C
InChIInChI=1S/C16H28N2/c1-7-18(12-16(4,5)14(3)17-6)15-11-9-8-10-13(15)2/h8-11,14,17H,7,12H2,1-6H3
InChIKeyFBALUTKDNMSXNT-UHFFFAOYSA-N
XLogP3.46
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N'-ethyl-N'-(2-methylphenyl)-N-propan-2-ylethane-1,2-diamine
CID 60843081
2-cyclopropyl-3-(N-ethyl-2-methylanilino)-2-(methylamino)propan-1-ol
CID 64790377
N'-ethyl-N-(2-methylbutan-2-yl)-N'-(2-methylphenyl)ethane-1,2-diamine
CID 62573232
N'-ethyl-N'-(2-methylphenyl)-N-pyrimidin-2-ylethane-1,2-diamine
CID 75415758
2-cyclopropyl-3-(N-ethyl-2-methylanilino)-2-(methylamino)propanoic acid
CID 63907183
methyl 4-(N-ethyl-2-methylanilino)-2-(methylamino)butanoate
CID 63030085
N-ethyl-5-[(N-ethyl-2-methylanilino)methyl]-1,3-thiazol-2-amine
CID 79771341
N'-ethyl-N'-(2-methylphenyl)-N-phenylpropane-1,3-diamine
CID 63503025
1-N,3-N,2,2-tetramethyl-1-N-(2-phenylethyl)butane-1,3-diamine
CID 66454544
N-(4-chlorobut-2-enyl)-N-ethyl-2-methylaniline
CID 77051285
N'-ethyl-N'-(2-methylphenyl)-N-propylethane-1,2-diamine
CID 61386867
N-[2-(N-ethyl-2-methylanilino)ethyl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119853428

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-3-N,2,2-trimethyl-1-N-(2-methylphenyl)butane-1,3-diamine?
The IUPAC name of 1-N-ethyl-3-N,2,2-trimethyl-1-N-(2-methylphenyl)butane-1,3-diamine (CID 66453180) is 1-N-ethyl-3-N,2,2-trimethyl-1-N-(2-methylphenyl)butane-1,3-diamine.
What is the SMILES notation for 1-N-ethyl-3-N,2,2-trimethyl-1-N-(2-methylphenyl)butane-1,3-diamine?
The canonical SMILES for 1-N-ethyl-3-N,2,2-trimethyl-1-N-(2-methylphenyl)butane-1,3-diamine is CCN(CC(C)(C)C(C)NC)c1ccccc1C.
What is the InChIKey of 1-N-ethyl-3-N,2,2-trimethyl-1-N-(2-methylphenyl)butane-1,3-diamine?
The InChIKey is FBALUTKDNMSXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-7-18(12-16(4,5)14(3)17-6)15-11-9-8-10-13(15)2/h8-11,14,17H,7,12H2,1-6H3.
What are the key properties of 1-N-ethyl-3-N,2,2-trimethyl-1-N-(2-methylphenyl)butane-1,3-diamine?
1-N-ethyl-3-N,2,2-trimethyl-1-N-(2-methylphenyl)butane-1,3-diamine has a molecular weight of 248.41 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-3-N,2,2-trimethyl-1-N-(2-methylphenyl)butane-1,3-diamine is sourced from PubChem (CID 66453180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).