3-chloro-4-methyl-N-(3-phenoxypropyl)aniline

C16H18ClNO — CID 63489969

IUPAC3-chloro-4-methyl-N-(3-phenoxypropyl)aniline
SMILESCc1ccc(NCCCOc2ccccc2)cc1Cl
InChIInChI=1S/C16H18ClNO/c1-13-8-9-14(12-16(13)17)18-10-5-11-19-15-6-3-2-4-7-15/h2-4,6-9,12,18H,5,10-11H2,1H3
InChIKeyUEQCXMOZHWKLRX-UHFFFAOYSA-N
MW275.78 g/mol
LogP4.53
Rot. Bonds6

About 3-chloro-4-methyl-N-(3-phenoxypropyl)aniline

3-chloro-4-methyl-N-(3-phenoxypropyl)aniline (PubChem CID 63489969) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-(3-phenoxypropyl)aniline.

Molecular Properties

Compound Name3-chloro-4-methyl-N-(3-phenoxypropyl)aniline
PubChem CID63489969
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name3-chloro-4-methyl-N-(3-phenoxypropyl)aniline
SMILESCc1ccc(NCCCOc2ccccc2)cc1Cl
InChIInChI=1S/C16H18ClNO/c1-13-8-9-14(12-16(13)17)18-10-5-11-19-15-6-3-2-4-7-15/h2-4,6-9,12,18H,5,10-11H2,1H3
InChIKeyUEQCXMOZHWKLRX-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

3-chloro-4-methyl-N-[2-(2-methylphenoxy)ethyl]aniline
CID 54797567
3-chloro-4-methyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54797591
3-chloro-4-fluoro-N-(4-phenoxybutyl)aniline
CID 82095796
2-methyl-4-(3-phenoxypropylamino)benzoic acid
CID 81273769
3-chloro-4-fluoro-N-(2-phenoxyethyl)aniline
CID 39365277
N'-(3-chloro-4-methylphenyl)-N-(3-methoxyphenyl)ethane-1,2-diamine
CID 54807166
2,5-dichloro-4-methyl-N-(2-phenoxyethyl)aniline
CID 104726919
3-methyl-4-nitro-N-(3-phenoxypropyl)aniline
CID 60969199
3,5-dimethyl-N-(4-phenoxybutyl)aniline
CID 82096327
N-[4-(4-chlorophenoxy)butyl]-3,4-dimethylaniline
CID 82095955
3-(chloromethyl)-N-(3-phenoxypropyl)aniline
CID 65024204
2-methyl-4-(2-phenoxyethylamino)benzaldehyde
CID 154188112

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-(3-phenoxypropyl)aniline?
The IUPAC name of 3-chloro-4-methyl-N-(3-phenoxypropyl)aniline (CID 63489969) is 3-chloro-4-methyl-N-(3-phenoxypropyl)aniline.
What is the SMILES notation for 3-chloro-4-methyl-N-(3-phenoxypropyl)aniline?
The canonical SMILES for 3-chloro-4-methyl-N-(3-phenoxypropyl)aniline is Cc1ccc(NCCCOc2ccccc2)cc1Cl.
What is the InChIKey of 3-chloro-4-methyl-N-(3-phenoxypropyl)aniline?
The InChIKey is UEQCXMOZHWKLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-13-8-9-14(12-16(13)17)18-10-5-11-19-15-6-3-2-4-7-15/h2-4,6-9,12,18H,5,10-11H2,1H3.
What are the key properties of 3-chloro-4-methyl-N-(3-phenoxypropyl)aniline?
3-chloro-4-methyl-N-(3-phenoxypropyl)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 3-chloro-4-methyl-N-(3-phenoxypropyl)aniline is sourced from PubChem (CID 63489969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).