N-[3-(2-chloro-5-methylphenoxy)propyl]aniline

C16H18ClNO — CID 62597720

IUPACN-[3-(2-chloro-5-methylphenoxy)propyl]aniline
SMILESCc1ccc(Cl)c(OCCCNc2ccccc2)c1
InChIInChI=1S/C16H18ClNO/c1-13-8-9-15(17)16(12-13)19-11-5-10-18-14-6-3-2-4-7-14/h2-4,6-9,12,18H,5,10-11H2,1H3
InChIKeyXFZQLBCYLHLWLV-UHFFFAOYSA-N
MW275.78 g/mol
LogP4.53
Rot. Bonds6

About N-[3-(2-chloro-5-methylphenoxy)propyl]aniline

N-[3-(2-chloro-5-methylphenoxy)propyl]aniline (PubChem CID 62597720) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is N-[3-(2-chloro-5-methylphenoxy)propyl]aniline.

Molecular Properties

Compound NameN-[3-(2-chloro-5-methylphenoxy)propyl]aniline
PubChem CID62597720
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC NameN-[3-(2-chloro-5-methylphenoxy)propyl]aniline
SMILESCc1ccc(Cl)c(OCCCNc2ccccc2)c1
InChIInChI=1S/C16H18ClNO/c1-13-8-9-15(17)16(12-13)19-11-5-10-18-14-6-3-2-4-7-14/h2-4,6-9,12,18H,5,10-11H2,1H3
InChIKeyXFZQLBCYLHLWLV-UHFFFAOYSA-N
XLogP4.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-chloro-5-methylphenoxy)ethyl]-4-methylaniline
CID 55195145
N-[2-(2-chloro-5-methylphenoxy)ethyl]-3-fluoroaniline
CID 63516051
N-[3-(2-bromo-4-methylphenoxy)propyl]aniline
CID 63516517
N-[3-(2-chloro-5-methylphenoxy)propyl]-2-methylpropan-2-amine
CID 2865567
N-[2-(2-chlorophenoxy)ethyl]aniline
CID 19079516
N-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-3-methylaniline
CID 107661398
N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine
CID 27274455
3-chloro-N-[2-(2,5-dimethylphenoxy)ethyl]-4-fluoroaniline
CID 54798350
N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylaniline
CID 54796172
5-(2-chloro-5-methylphenoxy)-N-methylpentan-1-amine
CID 62485519
N-[2-(2-chlorophenoxy)ethyl]-3,5-dimethylaniline
CID 54796846
N-[3-(2-chloro-5-methylphenoxy)propyl]-2-methylpropan-1-amine
CID 55211278

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-methylphenoxy)propyl]aniline?
The IUPAC name of N-[3-(2-chloro-5-methylphenoxy)propyl]aniline (CID 62597720) is N-[3-(2-chloro-5-methylphenoxy)propyl]aniline.
What is the SMILES notation for N-[3-(2-chloro-5-methylphenoxy)propyl]aniline?
The canonical SMILES for N-[3-(2-chloro-5-methylphenoxy)propyl]aniline is Cc1ccc(Cl)c(OCCCNc2ccccc2)c1.
What is the InChIKey of N-[3-(2-chloro-5-methylphenoxy)propyl]aniline?
The InChIKey is XFZQLBCYLHLWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-13-8-9-15(17)16(12-13)19-11-5-10-18-14-6-3-2-4-7-14/h2-4,6-9,12,18H,5,10-11H2,1H3.
What are the key properties of N-[3-(2-chloro-5-methylphenoxy)propyl]aniline?
N-[3-(2-chloro-5-methylphenoxy)propyl]aniline has a molecular weight of 275.78 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-5-methylphenoxy)propyl]aniline is sourced from PubChem (CID 62597720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).