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

C16H28N2 — CID 114100591

IUPACN-[[4-(2-aminoethyl)phenyl]methyl]-2,2,3-trimethylbutan-1-amine
SMILESCC(C)C(C)(C)CNCc1ccc(CCN)cc1
InChIInChI=1S/C16H28N2/c1-13(2)16(3,4)12-18-11-15-7-5-14(6-8-15)9-10-17/h5-8,13,18H,9-12,17H2,1-4H3
InChIKeyVIMFDSBHGNNYLI-UHFFFAOYSA-N
MW248.41 g/mol
LogP2.96
Rot. Bonds7

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

N-[[4-(2-aminoethyl)phenyl]methyl]-2,2,3-trimethylbutan-1-amine (PubChem CID 114100591) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is N-[[4-(2-aminoethyl)phenyl]methyl]-2,2,3-trimethylbutan-1-amine.

Molecular Properties

Compound NameN-[[4-(2-aminoethyl)phenyl]methyl]-2,2,3-trimethylbutan-1-amine
PubChem CID114100591
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC NameN-[[4-(2-aminoethyl)phenyl]methyl]-2,2,3-trimethylbutan-1-amine
SMILESCC(C)C(C)(C)CNCc1ccc(CCN)cc1
InChIInChI=1S/C16H28N2/c1-13(2)16(3,4)12-18-11-15-7-5-14(6-8-15)9-10-17/h5-8,13,18H,9-12,17H2,1-4H3
InChIKeyVIMFDSBHGNNYLI-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-(2-aminoethyl)phenyl]methyl]-2,3,3-trimethylbutan-1-amine
CID 83143292
4-[3-(2,2,3-trimethylbutylamino)propyl]aniline
CID 114100569
2,2,3-trimethyl-N-[(4-nitrophenyl)methyl]butan-1-amine
CID 102609871
2-[4-[(2,2,3-trimethylbutylamino)methyl]phenoxy]acetamide
CID 102609863
N'-[[4-(2-aminoethyl)phenyl]methyl]methanediamine
CID 171539431
N-[(3-chloro-4-methylphenyl)methyl]-2,2,3-trimethylbutan-1-amine
CID 114099433
2,2,3-trimethyl-N-[(1-methylpyrrol-3-yl)methyl]butan-1-amine
CID 102610013
N-[(4-chlorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine
CID 115204388
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,2,3-trimethylbutan-1-amine
CID 102609948
4-[3-(2,2,3-trimethylbutylamino)butyl]phenol
CID 102673404
1-N-[(4-chlorophenyl)methyl]-2-methylpropane-1,2-diamine
CID 115135848
4-[[(2-hydroxy-2,3-dimethylbutyl)amino]methyl]phenol
CID 115978599

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminoethyl)phenyl]methyl]-2,2,3-trimethylbutan-1-amine?
The IUPAC name of N-[[4-(2-aminoethyl)phenyl]methyl]-2,2,3-trimethylbutan-1-amine (CID 114100591) is N-[[4-(2-aminoethyl)phenyl]methyl]-2,2,3-trimethylbutan-1-amine.
What is the SMILES notation for N-[[4-(2-aminoethyl)phenyl]methyl]-2,2,3-trimethylbutan-1-amine?
The canonical SMILES for N-[[4-(2-aminoethyl)phenyl]methyl]-2,2,3-trimethylbutan-1-amine is CC(C)C(C)(C)CNCc1ccc(CCN)cc1.
What is the InChIKey of N-[[4-(2-aminoethyl)phenyl]methyl]-2,2,3-trimethylbutan-1-amine?
The InChIKey is VIMFDSBHGNNYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-13(2)16(3,4)12-18-11-15-7-5-14(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]-2,2,3-trimethylbutan-1-amine?
N-[[4-(2-aminoethyl)phenyl]methyl]-2,2,3-trimethylbutan-1-amine has a molecular weight of 248.41 g/mol, XLogP of 2.96, 7 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]-2,2,3-trimethylbutan-1-amine is sourced from PubChem (CID 114100591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).