N-[[4-(2-aminoethyl)phenyl]methyl]-2,3,3-trimethylbutan-1-amine

C16H28N2 — CID 83143292

IUPACN-[[4-(2-aminoethyl)phenyl]methyl]-2,3,3-trimethylbutan-1-amine
SMILESCC(CNCc1ccc(CCN)cc1)C(C)(C)C
InChIInChI=1S/C16H28N2/c1-13(16(2,3)4)11-18-12-15-7-5-14(6-8-15)9-10-17/h5-8,13,18H,9-12,17H2,1-4H3
InChIKeyHIGNBGWGSVKBBS-UHFFFAOYSA-N
MW248.41 g/mol
LogP2.96
Rot. Bonds6

About N-[[4-(2-aminoethyl)phenyl]methyl]-2,3,3-trimethylbutan-1-amine

N-[[4-(2-aminoethyl)phenyl]methyl]-2,3,3-trimethylbutan-1-amine (PubChem CID 83143292) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is N-[[4-(2-aminoethyl)phenyl]methyl]-2,3,3-trimethylbutan-1-amine.

Molecular Properties

Compound NameN-[[4-(2-aminoethyl)phenyl]methyl]-2,3,3-trimethylbutan-1-amine
PubChem CID83143292
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC NameN-[[4-(2-aminoethyl)phenyl]methyl]-2,3,3-trimethylbutan-1-amine
SMILESCC(CNCc1ccc(CCN)cc1)C(C)(C)C
InChIInChI=1S/C16H28N2/c1-13(16(2,3)4)11-18-12-15-7-5-14(6-8-15)9-10-17/h5-8,13,18H,9-12,17H2,1-4H3
InChIKeyHIGNBGWGSVKBBS-UHFFFAOYSA-N
XLogP2.96
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-(2-aminoethyl)phenyl]methyl]-2,2,3-trimethylbutan-1-amine
CID 114100591
N'-[[4-(2-aminoethyl)phenyl]methyl]methanediamine
CID 171539431
2,3,3-trimethyl-N-(pyrimidin-5-ylmethyl)butan-1-amine
CID 78966606
N-[(3-bromo-4-chlorophenyl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83230110
N-[(6-methoxynaphthalen-2-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83141221
N-[(3-chlorophenyl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83142139
2-fluoro-6-[(2,3,3-trimethylbutylamino)methyl]aniline
CID 83143874
N-[[2-(aminomethyl)-1,3-thiazol-4-yl]methyl]-2,3,3-trimethylbutan-1-amine
CID 83143401
N-[(2,5-difluorophenyl)methyl]-2,3,3-trimethylbutan-1-amine
CID 78966818
2,3,3-trimethyl-N-(4-phenylbutyl)butan-1-amine
CID 114333508
N'-[(4-ethylphenyl)methyl]-2-propan-2-ylpropane-1,3-diamine
CID 107442907
N-(2,3-dihydro-1H-indol-5-ylmethyl)-2,3,3-trimethylbutan-1-amine
CID 83144156

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminoethyl)phenyl]methyl]-2,3,3-trimethylbutan-1-amine?
The IUPAC name of N-[[4-(2-aminoethyl)phenyl]methyl]-2,3,3-trimethylbutan-1-amine (CID 83143292) is N-[[4-(2-aminoethyl)phenyl]methyl]-2,3,3-trimethylbutan-1-amine.
What is the SMILES notation for N-[[4-(2-aminoethyl)phenyl]methyl]-2,3,3-trimethylbutan-1-amine?
The canonical SMILES for N-[[4-(2-aminoethyl)phenyl]methyl]-2,3,3-trimethylbutan-1-amine is CC(CNCc1ccc(CCN)cc1)C(C)(C)C.
What is the InChIKey of N-[[4-(2-aminoethyl)phenyl]methyl]-2,3,3-trimethylbutan-1-amine?
The InChIKey is HIGNBGWGSVKBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-13(16(2,3)4)11-18-12-15-7-5-14(6-8-15)9-10-17/h5-8,13,18H,9-12,17H2,1-4H3.
What are the key properties of N-[[4-(2-aminoethyl)phenyl]methyl]-2,3,3-trimethylbutan-1-amine?
N-[[4-(2-aminoethyl)phenyl]methyl]-2,3,3-trimethylbutan-1-amine has a molecular weight of 248.41 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-aminoethyl)phenyl]methyl]-2,3,3-trimethylbutan-1-amine is sourced from PubChem (CID 83143292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).