4-(2-aminoethyl)-N-[(2R)-2-azido-2-phenylethyl]aniline

C16H19N5 — CID 141110356

IUPAC4-(2-aminoethyl)-N-[(2R)-2-azido-2-phenylethyl]aniline
SMILES[N-]=[N+]=N[C@@H](CNc1ccc(CCN)cc1)c1ccccc1
InChIInChI=1S/C16H19N5/c17-11-10-13-6-8-15(9-7-13)19-12-16(20-21-18)14-4-2-1-3-5-14/h1-9,16,19H,10-12,17H2/t16-/m0/s1
InChIKeyFWVOOMZXXZGEBM-INIZCTEOSA-N
MW281.36 g/mol
LogP3.65
Rot. Bonds7

About 4-(2-aminoethyl)-N-[(2R)-2-azido-2-phenylethyl]aniline

4-(2-aminoethyl)-N-[(2R)-2-azido-2-phenylethyl]aniline (PubChem CID 141110356) has the molecular formula C16H19N5 and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-(2-aminoethyl)-N-[(2R)-2-azido-2-phenylethyl]aniline.

Molecular Properties

Compound Name4-(2-aminoethyl)-N-[(2R)-2-azido-2-phenylethyl]aniline
PubChem CID141110356
Molecular FormulaC16H19N5
Molecular Weight281.36 g/mol
Exact Mass281.16
IUPAC Name4-(2-aminoethyl)-N-[(2R)-2-azido-2-phenylethyl]aniline
SMILES[N-]=[N+]=N[C@@H](CNc1ccc(CCN)cc1)c1ccccc1
InChIInChI=1S/C16H19N5/c17-11-10-13-6-8-15(9-7-13)19-12-16(20-21-18)14-4-2-1-3-5-14/h1-9,16,19H,10-12,17H2/t16-/m0/s1
InChIKeyFWVOOMZXXZGEBM-INIZCTEOSA-N
XLogP3.65
TPSA86.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1,3-diazido-3-phenylpropyl]benzene
CID 173489253
(1S)-2-[4-(2-aminoethyl)anilino]-1-phenylethanol;2,2,2-trifluoroacetic acid
CID 22986855
2-phenylethanamine;N-propylaniline
CID 174836088
(1-azido-2-chloroethyl)benzene
CID 13032303
(2S)-2-amino-N-[4-(2-aminoethyl)phenyl]-2-phenylacetamide
CID 67245807
2-[4-(2-phenylethyl)phenyl]ethanamine
CID 15036636
azane;2-phenylethanamine
CID 23506485
N-[(2S)-2-azido-2-phenylethyl]-2-cyclohexa-1,4-dien-1-ylethanesulfonamide
CID 11348138
3,4-diazidobutylbenzene
CID 151154204
4-azido-4-phenylbutanenitrile
CID 150477544
4-[4-[azido(phenyl)methyl]phenyl]butanoic acid
CID 10732631
3-(4-ethylanilino)-2-phenylpropanoic acid
CID 64566244

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-N-[(2R)-2-azido-2-phenylethyl]aniline?
The IUPAC name of 4-(2-aminoethyl)-N-[(2R)-2-azido-2-phenylethyl]aniline (CID 141110356) is 4-(2-aminoethyl)-N-[(2R)-2-azido-2-phenylethyl]aniline.
What is the SMILES notation for 4-(2-aminoethyl)-N-[(2R)-2-azido-2-phenylethyl]aniline?
The canonical SMILES for 4-(2-aminoethyl)-N-[(2R)-2-azido-2-phenylethyl]aniline is [N-]=[N+]=N[C@@H](CNc1ccc(CCN)cc1)c1ccccc1.
What is the InChIKey of 4-(2-aminoethyl)-N-[(2R)-2-azido-2-phenylethyl]aniline?
The InChIKey is FWVOOMZXXZGEBM-INIZCTEOSA-N. The full InChI is InChI=1S/C16H19N5/c17-11-10-13-6-8-15(9-7-13)19-12-16(20-21-18)14-4-2-1-3-5-14/h1-9,16,19H,10-12,17H2/t16-/m0/s1.
What are the key properties of 4-(2-aminoethyl)-N-[(2R)-2-azido-2-phenylethyl]aniline?
4-(2-aminoethyl)-N-[(2R)-2-azido-2-phenylethyl]aniline has a molecular weight of 281.36 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-N-[(2R)-2-azido-2-phenylethyl]aniline is sourced from PubChem (CID 141110356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).