4-[1-(benzylamino)-3-iodo-3-phenylpropyl]aniline

C22H23IN2 — CID 118682451

IUPAC4-[1-(benzylamino)-3-iodo-3-phenylpropyl]aniline
SMILESNc1ccc(C(CC(I)c2ccccc2)NCc2ccccc2)cc1
InChIInChI=1S/C22H23IN2/c23-21(18-9-5-2-6-10-18)15-22(19-11-13-20(24)14-12-19)25-16-17-7-3-1-4-8-17/h1-14,21-22,25H,15-16,24H2
InChIKeyTZAKRLUYNUWBKM-UHFFFAOYSA-N
MW442.34 g/mol
LogP5.67
Rot. Bonds7

About 4-[1-(benzylamino)-3-iodo-3-phenylpropyl]aniline

4-[1-(benzylamino)-3-iodo-3-phenylpropyl]aniline (PubChem CID 118682451) has the molecular formula C22H23IN2 and a molecular weight of 442.34 g/mol. Its IUPAC name is 4-[1-(benzylamino)-3-iodo-3-phenylpropyl]aniline.

Molecular Properties

Compound Name4-[1-(benzylamino)-3-iodo-3-phenylpropyl]aniline
PubChem CID118682451
Molecular FormulaC22H23IN2
Molecular Weight442.34 g/mol
Exact Mass442.09
IUPAC Name4-[1-(benzylamino)-3-iodo-3-phenylpropyl]aniline
SMILESNc1ccc(C(CC(I)c2ccccc2)NCc2ccccc2)cc1
InChIInChI=1S/C22H23IN2/c23-21(18-9-5-2-6-10-18)15-22(19-11-13-20(24)14-12-19)25-16-17-7-3-1-4-8-17/h1-14,21-22,25H,15-16,24H2
InChIKeyTZAKRLUYNUWBKM-UHFFFAOYSA-N
XLogP5.67
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.34
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(1S,3S)-1-(benzylamino)-4-methyl-1-phenylpentan-3-ol
CID 102600646
(1R,3R)-1-(benzylamino)-5-methyl-1-phenylhexan-3-ol
CID 11109270
benzyl (3R)-3-(benzylamino)-3-phenylpropanoate
CID 101135571
(3R)-3-(benzylamino)-3-phenylpropanoic acid
CID 753607
N-benzyl-1-(4-ethylphenyl)ethane-1,2-diamine
CID 60709706
3-methyl-N-[(4-methylphenyl)methyl]-1-phenylbutan-1-amine
CID 43080193
N-benzyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine
CID 60709682
(3S)-3-(benzylamino)-3-(4-iodophenyl)propanoic acid
CID 69226862
2-(benzylamino)-2-(4-chlorophenyl)ethanol
CID 61046547
(2R)-2-[[4-(difluoromethyl)phenyl]methylamino]-2-phenylethanol
CID 104709077
butyl 3-(benzylamino)-3-phenylpropanoate
CID 69218913
ethyl 3-(benzylamino)-3-(4-iodophenyl)propanoate
CID 23067193

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzylamino)-3-iodo-3-phenylpropyl]aniline?
The IUPAC name of 4-[1-(benzylamino)-3-iodo-3-phenylpropyl]aniline (CID 118682451) is 4-[1-(benzylamino)-3-iodo-3-phenylpropyl]aniline.
What is the SMILES notation for 4-[1-(benzylamino)-3-iodo-3-phenylpropyl]aniline?
The canonical SMILES for 4-[1-(benzylamino)-3-iodo-3-phenylpropyl]aniline is Nc1ccc(C(CC(I)c2ccccc2)NCc2ccccc2)cc1.
What is the InChIKey of 4-[1-(benzylamino)-3-iodo-3-phenylpropyl]aniline?
The InChIKey is TZAKRLUYNUWBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23IN2/c23-21(18-9-5-2-6-10-18)15-22(19-11-13-20(24)14-12-19)25-16-17-7-3-1-4-8-17/h1-14,21-22,25H,15-16,24H2.
What are the key properties of 4-[1-(benzylamino)-3-iodo-3-phenylpropyl]aniline?
4-[1-(benzylamino)-3-iodo-3-phenylpropyl]aniline has a molecular weight of 442.34 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzylamino)-3-iodo-3-phenylpropyl]aniline is sourced from PubChem (CID 118682451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).