3-(3-chloropropyl)-N-(4-methoxybutyl)aniline

C14H22ClNO — CID 104649803

IUPAC3-(3-chloropropyl)-N-(4-methoxybutyl)aniline
SMILESCOCCCCNc1cccc(CCCCl)c1
InChIInChI=1S/C14H22ClNO/c1-17-11-3-2-10-16-14-8-4-6-13(12-14)7-5-9-15/h4,6,8,12,16H,2-3,5,7,9-11H2,1H3
InChIKeyVCEOEHAUDCCAHU-UHFFFAOYSA-N
MW255.79 g/mol
LogP3.70
Rot. Bonds9

About 3-(3-chloropropyl)-N-(4-methoxybutyl)aniline

3-(3-chloropropyl)-N-(4-methoxybutyl)aniline (PubChem CID 104649803) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is 3-(3-chloropropyl)-N-(4-methoxybutyl)aniline.

Molecular Properties

Compound Name3-(3-chloropropyl)-N-(4-methoxybutyl)aniline
PubChem CID104649803
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC Name3-(3-chloropropyl)-N-(4-methoxybutyl)aniline
SMILESCOCCCCNc1cccc(CCCCl)c1
InChIInChI=1S/C14H22ClNO/c1-17-11-3-2-10-16-14-8-4-6-13(12-14)7-5-9-15/h4,6,8,12,16H,2-3,5,7,9-11H2,1H3
InChIKeyVCEOEHAUDCCAHU-UHFFFAOYSA-N
XLogP3.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 53.70
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

N-(4-methoxybutyl)aniline
CID 13042774
N-(4-methoxybutyl)-3-(trifluoromethoxy)aniline
CID 112701030
3-(chloromethyl)-N-[2-(2-methoxyethoxy)ethyl]aniline
CID 65023623
N-ethyl-3-(2-methoxyethyl)aniline
CID 151111867
3-ethyl-N-(4-phenylbutyl)aniline
CID 114333153
3-(chloromethyl)-N-(3-phenoxypropyl)aniline
CID 65024204
4-methoxy-N-[2-(3-methoxyphenyl)ethyl]butan-1-amine
CID 114009157
3-[3-(3-methoxypropyl)phenyl]-N-methylpropan-1-amine
CID 143800069
3-chloro-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]aniline
CID 104561477
3-chloro-N-[4-(4-methylphenoxy)butyl]aniline
CID 82096501
N-(3-ethoxypropyl)-3-(methoxymethyl)aniline
CID 65175337
3-(3-chloropropyl)-N-[(5-ethylthiophen-2-yl)methyl]aniline
CID 113397854

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropropyl)-N-(4-methoxybutyl)aniline?
The IUPAC name of 3-(3-chloropropyl)-N-(4-methoxybutyl)aniline (CID 104649803) is 3-(3-chloropropyl)-N-(4-methoxybutyl)aniline.
What is the SMILES notation for 3-(3-chloropropyl)-N-(4-methoxybutyl)aniline?
The canonical SMILES for 3-(3-chloropropyl)-N-(4-methoxybutyl)aniline is COCCCCNc1cccc(CCCCl)c1.
What is the InChIKey of 3-(3-chloropropyl)-N-(4-methoxybutyl)aniline?
The InChIKey is VCEOEHAUDCCAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO/c1-17-11-3-2-10-16-14-8-4-6-13(12-14)7-5-9-15/h4,6,8,12,16H,2-3,5,7,9-11H2,1H3.
What are the key properties of 3-(3-chloropropyl)-N-(4-methoxybutyl)aniline?
3-(3-chloropropyl)-N-(4-methoxybutyl)aniline has a molecular weight of 255.79 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropyl)-N-(4-methoxybutyl)aniline is sourced from PubChem (CID 104649803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).