N-(4-bromophenyl)-N-(4-decan-2-yloxyphenyl)-4-methoxyaniline

C29H36BrNO2 — CID 123513579

IUPACN-(4-bromophenyl)-N-(4-decan-2-yloxyphenyl)-4-methoxyaniline
SMILESCCCCCCCCC(C)Oc1ccc(N(c2ccc(Br)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H36BrNO2/c1-4-5-6-7-8-9-10-23(2)33-29-21-17-27(18-22-29)31(25-13-11-24(30)12-14-25)26-15-19-28(32-3)20-16-26/h11-23H,4-10H2,1-3H3
InChIKeyXSSFROOHOLQAOV-UHFFFAOYSA-N
MW510.52 g/mol
LogP9.45
Rot. Bonds13

About N-(4-bromophenyl)-N-(4-decan-2-yloxyphenyl)-4-methoxyaniline

N-(4-bromophenyl)-N-(4-decan-2-yloxyphenyl)-4-methoxyaniline (PubChem CID 123513579) has the molecular formula C29H36BrNO2 and a molecular weight of 510.52 g/mol. Its IUPAC name is N-(4-bromophenyl)-N-(4-decan-2-yloxyphenyl)-4-methoxyaniline.

Molecular Properties

Compound NameN-(4-bromophenyl)-N-(4-decan-2-yloxyphenyl)-4-methoxyaniline
PubChem CID123513579
Molecular FormulaC29H36BrNO2
Molecular Weight510.52 g/mol
Exact Mass509.19
IUPAC NameN-(4-bromophenyl)-N-(4-decan-2-yloxyphenyl)-4-methoxyaniline
SMILESCCCCCCCCC(C)Oc1ccc(N(c2ccc(Br)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H36BrNO2/c1-4-5-6-7-8-9-10-23(2)33-29-21-17-27(18-22-29)31(25-13-11-24(30)12-14-25)26-15-19-28(32-3)20-16-26/h11-23H,4-10H2,1-3H3
InChIKeyXSSFROOHOLQAOV-UHFFFAOYSA-N
XLogP9.45
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene
CID 139721951
1-methyl-4-tetradecan-2-yloxybenzene
CID 54164810
decan-2-yloxybenzene
CID 12838331
4-heptan-2-yloxybenzenethiol
CID 19843806
(5S)-5-(4-methoxyphenoxy)hexan-1-ol
CID 11436040
4-methoxy-N-(4-methoxyphenyl)-N-(4-octadecoxyphenyl)aniline
CID 139670157
N-(4-bromophenyl)-4-butoxy-N-(4-butoxyphenyl)aniline
CID 53438256
4-[(2S)-octan-2-yl]oxybenzaldehyde
CID 29003502
4-(4-octan-2-yloxyphenyl)phenol
CID 14419509
4-[4-[(2S)-octan-2-yl]oxyphenyl]phenol
CID 14419511
N-(4-bromophenyl)-4-(2-methylheptyl)-N-[4-(2-methylheptyl)phenyl]aniline
CID 141463679
2-bromo-4-octan-2-yloxybenzonitrile
CID 107276955

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-N-(4-decan-2-yloxyphenyl)-4-methoxyaniline?
The IUPAC name of N-(4-bromophenyl)-N-(4-decan-2-yloxyphenyl)-4-methoxyaniline (CID 123513579) is N-(4-bromophenyl)-N-(4-decan-2-yloxyphenyl)-4-methoxyaniline.
What is the SMILES notation for N-(4-bromophenyl)-N-(4-decan-2-yloxyphenyl)-4-methoxyaniline?
The canonical SMILES for N-(4-bromophenyl)-N-(4-decan-2-yloxyphenyl)-4-methoxyaniline is CCCCCCCCC(C)Oc1ccc(N(c2ccc(Br)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-(4-bromophenyl)-N-(4-decan-2-yloxyphenyl)-4-methoxyaniline?
The InChIKey is XSSFROOHOLQAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36BrNO2/c1-4-5-6-7-8-9-10-23(2)33-29-21-17-27(18-22-29)31(25-13-11-24(30)12-14-25)26-15-19-28(32-3)20-16-26/h11-23H,4-10H2,1-3H3.
What are the key properties of N-(4-bromophenyl)-N-(4-decan-2-yloxyphenyl)-4-methoxyaniline?
N-(4-bromophenyl)-N-(4-decan-2-yloxyphenyl)-4-methoxyaniline has a molecular weight of 510.52 g/mol, XLogP of 9.45, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-N-(4-decan-2-yloxyphenyl)-4-methoxyaniline is sourced from PubChem (CID 123513579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).