4-[3-(2,2,3-trimethylbutylamino)propyl]aniline

C16H28N2 — CID 114100569

IUPAC4-[3-(2,2,3-trimethylbutylamino)propyl]aniline
SMILESCC(C)C(C)(C)CNCCCc1ccc(N)cc1
InChIInChI=1S/C16H28N2/c1-13(2)16(3,4)12-18-11-5-6-14-7-9-15(17)10-8-14/h7-10,13,18H,5-6,11-12,17H2,1-4H3
InChIKeyZKNJJXMYMVACQS-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.47
Rot. Bonds7

About 4-[3-(2,2,3-trimethylbutylamino)propyl]aniline

4-[3-(2,2,3-trimethylbutylamino)propyl]aniline (PubChem CID 114100569) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 4-[3-(2,2,3-trimethylbutylamino)propyl]aniline.

Molecular Properties

Compound Name4-[3-(2,2,3-trimethylbutylamino)propyl]aniline
PubChem CID114100569
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name4-[3-(2,2,3-trimethylbutylamino)propyl]aniline
SMILESCC(C)C(C)(C)CNCCCc1ccc(N)cc1
InChIInChI=1S/C16H28N2/c1-13(2)16(3,4)12-18-11-5-6-14-7-9-15(17)10-8-14/h7-10,13,18H,5-6,11-12,17H2,1-4H3
InChIKeyZKNJJXMYMVACQS-UHFFFAOYSA-N
XLogP3.47
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(2-aminoethyl)phenyl]methyl]-2,2,3-trimethylbutan-1-amine
CID 114100591
4-[3-(7-methyloctylamino)propyl]aniline
CID 107815674
4-[3-[(1-propan-2-ylcyclopropyl)methylamino]propyl]aniline
CID 114114017
4-[3-(4,4,4-trifluorobutylamino)propyl]aniline
CID 113327688
4-[2-(5-methylhexylamino)ethyl]aniline
CID 115326174
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
4-[3-(cyclopropylmethylamino)propyl]aniline
CID 115341816
N-[3-(4-tert-butylphenyl)propyl]-2-methylpropan-1-amine
CID 63498667
4-[3-[(5-methylthiophen-2-yl)methylamino]propyl]aniline
CID 113290666
4-N-[4-(4-aminophenyl)butyl]benzene-1,4-diamine
CID 58212339
4-[1-[4-[14-[4-[1-(4-aminophenyl)ethyl]phenyl]tetradecyl]phenyl]ethyl]aniline
CID 22920015
4-[1-[4-[18-[4-[1-(4-aminophenyl)ethyl]phenyl]octadecyl]phenyl]ethyl]aniline
CID 22919409

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2,3-trimethylbutylamino)propyl]aniline?
The IUPAC name of 4-[3-(2,2,3-trimethylbutylamino)propyl]aniline (CID 114100569) is 4-[3-(2,2,3-trimethylbutylamino)propyl]aniline.
What is the SMILES notation for 4-[3-(2,2,3-trimethylbutylamino)propyl]aniline?
The canonical SMILES for 4-[3-(2,2,3-trimethylbutylamino)propyl]aniline is CC(C)C(C)(C)CNCCCc1ccc(N)cc1.
What is the InChIKey of 4-[3-(2,2,3-trimethylbutylamino)propyl]aniline?
The InChIKey is ZKNJJXMYMVACQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-13(2)16(3,4)12-18-11-5-6-14-7-9-15(17)10-8-14/h7-10,13,18H,5-6,11-12,17H2,1-4H3.
What are the key properties of 4-[3-(2,2,3-trimethylbutylamino)propyl]aniline?
4-[3-(2,2,3-trimethylbutylamino)propyl]aniline has a molecular weight of 248.41 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2,3-trimethylbutylamino)propyl]aniline is sourced from PubChem (CID 114100569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).