N-butan-2-yl-4-iodo-N-[(4-methoxyphenyl)methyl]aniline

C18H22INO — CID 154621202

IUPACN-butan-2-yl-4-iodo-N-[(4-methoxyphenyl)methyl]aniline
SMILESCCC(C)N(Cc1ccc(OC)cc1)c1ccc(I)cc1
InChIInChI=1S/C18H22INO/c1-4-14(2)20(17-9-7-16(19)8-10-17)13-15-5-11-18(21-3)12-6-15/h5-12,14H,4,13H2,1-3H3
InChIKeyYQFZXZCPEYGOFJ-UHFFFAOYSA-N
MW395.28 g/mol
LogP5.10
Rot. Bonds6

About N-butan-2-yl-4-iodo-N-[(4-methoxyphenyl)methyl]aniline

N-butan-2-yl-4-iodo-N-[(4-methoxyphenyl)methyl]aniline (PubChem CID 154621202) has the molecular formula C18H22INO and a molecular weight of 395.28 g/mol. Its IUPAC name is N-butan-2-yl-4-iodo-N-[(4-methoxyphenyl)methyl]aniline.

Molecular Properties

Compound NameN-butan-2-yl-4-iodo-N-[(4-methoxyphenyl)methyl]aniline
PubChem CID154621202
Molecular FormulaC18H22INO
Molecular Weight395.28 g/mol
Exact Mass395.07
IUPAC NameN-butan-2-yl-4-iodo-N-[(4-methoxyphenyl)methyl]aniline
SMILESCCC(C)N(Cc1ccc(OC)cc1)c1ccc(I)cc1
InChIInChI=1S/C18H22INO/c1-4-14(2)20(17-9-7-16(19)8-10-17)13-15-5-11-18(21-3)12-6-15/h5-12,14H,4,13H2,1-3H3
InChIKeyYQFZXZCPEYGOFJ-UHFFFAOYSA-N
XLogP5.10
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.28
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-N-[(4-methoxyphenyl)methyl]-N-(2-methylpropyl)aniline
CID 154621156
N-[(4-chlorophenyl)methyl]-4-methoxy-N-propan-2-ylaniline
CID 154621165
N-butan-2-yl-4-methoxy-N-methylaniline
CID 154139532
N-hexyl-4-iodo-N-[(4-methoxyphenyl)methyl]aniline
CID 138518673
4-iodo-N-[(4-methoxyphenyl)methyl]-N-nonylaniline
CID 154621185
4-methoxy-N-[(4-nitrophenyl)methyl]-N-pentan-2-ylaniline
CID 154621296
4-methoxy-N-propan-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 162612064
1-N,1-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]benzene-1,4-diamine
CID 21254489
4-[[butan-2-yl-[(4-methoxyphenyl)methyl]amino]methyl]phenol
CID 143325081
4-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylaniline
CID 154621314
3-methoxy-N-[(4-methoxyphenyl)methyl]-N-pentan-2-ylaniline
CID 154621282
1-(4-iodophenyl)-2-(4-methoxyphenyl)ethanol
CID 55149346

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-iodo-N-[(4-methoxyphenyl)methyl]aniline?
The IUPAC name of N-butan-2-yl-4-iodo-N-[(4-methoxyphenyl)methyl]aniline (CID 154621202) is N-butan-2-yl-4-iodo-N-[(4-methoxyphenyl)methyl]aniline.
What is the SMILES notation for N-butan-2-yl-4-iodo-N-[(4-methoxyphenyl)methyl]aniline?
The canonical SMILES for N-butan-2-yl-4-iodo-N-[(4-methoxyphenyl)methyl]aniline is CCC(C)N(Cc1ccc(OC)cc1)c1ccc(I)cc1.
What is the InChIKey of N-butan-2-yl-4-iodo-N-[(4-methoxyphenyl)methyl]aniline?
The InChIKey is YQFZXZCPEYGOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22INO/c1-4-14(2)20(17-9-7-16(19)8-10-17)13-15-5-11-18(21-3)12-6-15/h5-12,14H,4,13H2,1-3H3.
What are the key properties of N-butan-2-yl-4-iodo-N-[(4-methoxyphenyl)methyl]aniline?
N-butan-2-yl-4-iodo-N-[(4-methoxyphenyl)methyl]aniline has a molecular weight of 395.28 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-iodo-N-[(4-methoxyphenyl)methyl]aniline is sourced from PubChem (CID 154621202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).