N-[1-(3-bromophenyl)propyl]-3-chloro-4-methoxyaniline

C16H17BrClNO — CID 43758118

IUPACN-[1-(3-bromophenyl)propyl]-3-chloro-4-methoxyaniline
SMILESCCC(Nc1ccc(OC)c(Cl)c1)c1cccc(Br)c1
InChIInChI=1S/C16H17BrClNO/c1-3-15(11-5-4-6-12(17)9-11)19-13-7-8-16(20-2)14(18)10-13/h4-10,15,19H,3H2,1-2H3
InChIKeyKCSYKYOMMXZPTG-UHFFFAOYSA-N
MW354.68 g/mol
LogP5.67
Rot. Bonds5

About N-[1-(3-bromophenyl)propyl]-3-chloro-4-methoxyaniline

N-[1-(3-bromophenyl)propyl]-3-chloro-4-methoxyaniline (PubChem CID 43758118) has the molecular formula C16H17BrClNO and a molecular weight of 354.68 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)propyl]-3-chloro-4-methoxyaniline.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)propyl]-3-chloro-4-methoxyaniline
PubChem CID43758118
Molecular FormulaC16H17BrClNO
Molecular Weight354.68 g/mol
Exact Mass353.02
IUPAC NameN-[1-(3-bromophenyl)propyl]-3-chloro-4-methoxyaniline
SMILESCCC(Nc1ccc(OC)c(Cl)c1)c1cccc(Br)c1
InChIInChI=1S/C16H17BrClNO/c1-3-15(11-5-4-6-12(17)9-11)19-13-7-8-16(20-2)14(18)10-13/h4-10,15,19H,3H2,1-2H3
InChIKeyKCSYKYOMMXZPTG-UHFFFAOYSA-N
XLogP5.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.68
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[1-(3,4-dichlorophenyl)propyl]-4-methoxyaniline
CID 43758094
N-[1-(3-bromophenyl)propyl]-4-methoxyaniline
CID 43766009
N-[1-(3-bromophenyl)propyl]-3-chloroaniline
CID 43762074
N-[1-(3-bromophenyl)propyl]-4-propan-2-ylaniline
CID 43760579
N-[1-(3-bromophenyl)propyl]-3-chloro-4-nitroaniline
CID 82865451
N-[1-(3-chlorophenyl)propyl]-4-methoxy-3-methylaniline
CID 63455500
N-[1-(3-bromophenyl)propyl]-2,5-dimethoxyaniline
CID 43760231
5-[1-(3-chlorophenyl)propylamino]-2-methoxyphenol
CID 43743809
N-[1-(3-bromophenyl)propyl]-3-ethoxyaniline
CID 63453492
5-[1-(3-bromophenyl)propylamino]-2-methylphenol
CID 107699992
N-[1-(3-bromophenyl)ethyl]-4-chloro-3-methoxyaniline
CID 107621052
N-[(3-bromophenyl)-(3-chloro-4-methoxyphenyl)methyl]propan-1-amine
CID 43494447

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)propyl]-3-chloro-4-methoxyaniline?
The IUPAC name of N-[1-(3-bromophenyl)propyl]-3-chloro-4-methoxyaniline (CID 43758118) is N-[1-(3-bromophenyl)propyl]-3-chloro-4-methoxyaniline.
What is the SMILES notation for N-[1-(3-bromophenyl)propyl]-3-chloro-4-methoxyaniline?
The canonical SMILES for N-[1-(3-bromophenyl)propyl]-3-chloro-4-methoxyaniline is CCC(Nc1ccc(OC)c(Cl)c1)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)propyl]-3-chloro-4-methoxyaniline?
The InChIKey is KCSYKYOMMXZPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO/c1-3-15(11-5-4-6-12(17)9-11)19-13-7-8-16(20-2)14(18)10-13/h4-10,15,19H,3H2,1-2H3.
What are the key properties of N-[1-(3-bromophenyl)propyl]-3-chloro-4-methoxyaniline?
N-[1-(3-bromophenyl)propyl]-3-chloro-4-methoxyaniline has a molecular weight of 354.68 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)propyl]-3-chloro-4-methoxyaniline is sourced from PubChem (CID 43758118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).