3-N-ethyl-1-N,2,2-trimethyl-1-N-(4-methylphenyl)butane-1,3-diamine

C16H28N2 — CID 66454941

IUPAC3-N-ethyl-1-N,2,2-trimethyl-1-N-(4-methylphenyl)butane-1,3-diamine
SMILESCCNC(C)C(C)(C)CN(C)c1ccc(C)cc1
InChIInChI=1S/C16H28N2/c1-7-17-14(3)16(4,5)12-18(6)15-10-8-13(2)9-11-15/h8-11,14,17H,7,12H2,1-6H3
InChIKeyZPWLAUYJBMXJFH-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.46
Rot. Bonds6

About 3-N-ethyl-1-N,2,2-trimethyl-1-N-(4-methylphenyl)butane-1,3-diamine

3-N-ethyl-1-N,2,2-trimethyl-1-N-(4-methylphenyl)butane-1,3-diamine (PubChem CID 66454941) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 3-N-ethyl-1-N,2,2-trimethyl-1-N-(4-methylphenyl)butane-1,3-diamine.

Molecular Properties

Compound Name3-N-ethyl-1-N,2,2-trimethyl-1-N-(4-methylphenyl)butane-1,3-diamine
PubChem CID66454941
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name3-N-ethyl-1-N,2,2-trimethyl-1-N-(4-methylphenyl)butane-1,3-diamine
SMILESCCNC(C)C(C)(C)CN(C)c1ccc(C)cc1
InChIInChI=1S/C16H28N2/c1-7-17-14(3)16(4,5)12-18(6)15-10-8-13(2)9-11-15/h8-11,14,17H,7,12H2,1-6H3
InChIKeyZPWLAUYJBMXJFH-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

Desipramine
CID 2995
Dimethyl-p-toluidine
CID 7471
Bamipine
CID 72075
N-ethyl-3-methylaniline
CID 7603
2-Amino-5-(diethylamino)toluene
CID 67364
4-Dimethylaminostilbene
CID 640024
N,N'-Di-o-tolylethylenediamine
CID 66759
Benzylaniline
CID 66028
1,2-Ethanediamine, N1-ethyl-N1-(3-methylphenyl)-
CID 87984
N-(1-ethylpropyl)-3,4-dimethylaniline
CID 91984
4,4'-Methylenebis(N-methylaniline)
CID 15735
N-Phenyl-1-(phenylmethyl)-4-piperidinamine
CID 70865

Frequently Asked Questions

What is the IUPAC name of 3-N-ethyl-1-N,2,2-trimethyl-1-N-(4-methylphenyl)butane-1,3-diamine?
The IUPAC name of 3-N-ethyl-1-N,2,2-trimethyl-1-N-(4-methylphenyl)butane-1,3-diamine (CID 66454941) is 3-N-ethyl-1-N,2,2-trimethyl-1-N-(4-methylphenyl)butane-1,3-diamine.
What is the SMILES notation for 3-N-ethyl-1-N,2,2-trimethyl-1-N-(4-methylphenyl)butane-1,3-diamine?
The canonical SMILES for 3-N-ethyl-1-N,2,2-trimethyl-1-N-(4-methylphenyl)butane-1,3-diamine is CCNC(C)C(C)(C)CN(C)c1ccc(C)cc1.
What is the InChIKey of 3-N-ethyl-1-N,2,2-trimethyl-1-N-(4-methylphenyl)butane-1,3-diamine?
The InChIKey is ZPWLAUYJBMXJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-7-17-14(3)16(4,5)12-18(6)15-10-8-13(2)9-11-15/h8-11,14,17H,7,12H2,1-6H3.
What are the key properties of 3-N-ethyl-1-N,2,2-trimethyl-1-N-(4-methylphenyl)butane-1,3-diamine?
3-N-ethyl-1-N,2,2-trimethyl-1-N-(4-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 3-N-ethyl-1-N,2,2-trimethyl-1-N-(4-methylphenyl)butane-1,3-diamine is sourced from PubChem (CID 66454941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).