3-(chloromethyl)-N-(3-phenoxypropyl)aniline

C16H18ClNO — CID 65024204

IUPAC3-(chloromethyl)-N-(3-phenoxypropyl)aniline
SMILESClCc1cccc(NCCCOc2ccccc2)c1
InChIInChI=1S/C16H18ClNO/c17-13-14-6-4-7-15(12-14)18-10-5-11-19-16-8-2-1-3-9-16/h1-4,6-9,12,18H,5,10-11,13H2
InChIKeyQGYIWBDRTOUELB-UHFFFAOYSA-N
MW275.78 g/mol
LogP4.31
Rot. Bonds7

About 3-(chloromethyl)-N-(3-phenoxypropyl)aniline

3-(chloromethyl)-N-(3-phenoxypropyl)aniline (PubChem CID 65024204) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is 3-(chloromethyl)-N-(3-phenoxypropyl)aniline.

Molecular Properties

Compound Name3-(chloromethyl)-N-(3-phenoxypropyl)aniline
PubChem CID65024204
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name3-(chloromethyl)-N-(3-phenoxypropyl)aniline
SMILESClCc1cccc(NCCCOc2ccccc2)c1
InChIInChI=1S/C16H18ClNO/c17-13-14-6-4-7-15(12-14)18-10-5-11-19-16-8-2-1-3-9-16/h1-4,6-9,12,18H,5,10-11,13H2
InChIKeyQGYIWBDRTOUELB-UHFFFAOYSA-N
XLogP4.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-phenoxypropylamino)benzoic acid
CID 82096044
3-chloro-4-methyl-N-(3-phenoxypropyl)aniline
CID 63489969
N-[3-(3-ethoxyphenoxy)propyl]aniline
CID 62584936
methyl 3-(3-phenoxypropylamino)benzoate
CID 82096562
3-hexoxy-N-(3-phenylpropyl)aniline
CID 54800266
3-(2-phenoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54800842
N-[2-(4-methylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline
CID 54800838
3-(chloromethyl)-N-[2-(2-methoxyethoxy)ethyl]aniline
CID 65023623
3-N,3-N-dimethyl-1-N-(2-phenoxyethyl)benzene-1,3-diamine
CID 115377712
2,6-difluoro-N-(3-phenoxypropyl)aniline
CID 62937465
1-(chloromethyl)-4-(4-phenoxybutoxy)benzene
CID 23206644
N-[2-(4-chloro-3-methylphenoxy)ethyl]-3-(3-phenylpropoxy)aniline
CID 54801896

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-(3-phenoxypropyl)aniline?
The IUPAC name of 3-(chloromethyl)-N-(3-phenoxypropyl)aniline (CID 65024204) is 3-(chloromethyl)-N-(3-phenoxypropyl)aniline.
What is the SMILES notation for 3-(chloromethyl)-N-(3-phenoxypropyl)aniline?
The canonical SMILES for 3-(chloromethyl)-N-(3-phenoxypropyl)aniline is ClCc1cccc(NCCCOc2ccccc2)c1.
What is the InChIKey of 3-(chloromethyl)-N-(3-phenoxypropyl)aniline?
The InChIKey is QGYIWBDRTOUELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO/c17-13-14-6-4-7-15(12-14)18-10-5-11-19-16-8-2-1-3-9-16/h1-4,6-9,12,18H,5,10-11,13H2.
What are the key properties of 3-(chloromethyl)-N-(3-phenoxypropyl)aniline?
3-(chloromethyl)-N-(3-phenoxypropyl)aniline has a molecular weight of 275.78 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-(3-phenoxypropyl)aniline is sourced from PubChem (CID 65024204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).