N-[(3-butoxyphenyl)methyl]-3-chloroaniline

C17H20ClNO — CID 39394943

IUPACN-[(3-butoxyphenyl)methyl]-3-chloroaniline
SMILESCCCCOc1cccc(CNc2cccc(Cl)c2)c1
InChIInChI=1S/C17H20ClNO/c1-2-3-10-20-17-9-4-6-14(11-17)13-19-16-8-5-7-15(18)12-16/h4-9,11-12,19H,2-3,10,13H2,1H3
InChIKeyCOLUYKOLIYMNCD-UHFFFAOYSA-N
MW289.81 g/mol
LogP5.13
Rot. Bonds7

About N-[(3-butoxyphenyl)methyl]-3-chloroaniline

N-[(3-butoxyphenyl)methyl]-3-chloroaniline (PubChem CID 39394943) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is N-[(3-butoxyphenyl)methyl]-3-chloroaniline.

Molecular Properties

Compound NameN-[(3-butoxyphenyl)methyl]-3-chloroaniline
PubChem CID39394943
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC NameN-[(3-butoxyphenyl)methyl]-3-chloroaniline
SMILESCCCCOc1cccc(CNc2cccc(Cl)c2)c1
InChIInChI=1S/C17H20ClNO/c1-2-3-10-20-17-9-4-6-14(11-17)13-19-16-8-5-7-15(18)12-16/h4-9,11-12,19H,2-3,10,13H2,1H3
InChIKeyCOLUYKOLIYMNCD-UHFFFAOYSA-N
XLogP5.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.81
LogP ≤ 55.13
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-N-[(3-propoxyphenyl)methyl]aniline
CID 39375106
3-butoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54800692
N-[(3-butoxyphenyl)methyl]-3-heptoxyaniline
CID 54802329
N-[(3-butoxyphenyl)methyl]-3-methoxyaniline
CID 39386916
3-chloro-N-[(4-propoxyphenyl)methyl]aniline
CID 29296989
N-[(3-chlorophenyl)methyl]-4-hexoxyaniline
CID 54798771
3-heptoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54802344
N-[(3-butoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline
CID 54799934
N-[(3-butoxyphenyl)methyl]-4-ethylaniline
CID 39384038
N-[(3-ethoxyphenyl)methyl]-3-propoxyaniline
CID 54800526
3-fluoro-N-[(3-propoxyphenyl)methyl]aniline
CID 39360349
N-[(3-butoxyphenyl)methyl]-3-chloro-2-methylaniline
CID 39432297

Frequently Asked Questions

What is the IUPAC name of N-[(3-butoxyphenyl)methyl]-3-chloroaniline?
The IUPAC name of N-[(3-butoxyphenyl)methyl]-3-chloroaniline (CID 39394943) is N-[(3-butoxyphenyl)methyl]-3-chloroaniline.
What is the SMILES notation for N-[(3-butoxyphenyl)methyl]-3-chloroaniline?
The canonical SMILES for N-[(3-butoxyphenyl)methyl]-3-chloroaniline is CCCCOc1cccc(CNc2cccc(Cl)c2)c1.
What is the InChIKey of N-[(3-butoxyphenyl)methyl]-3-chloroaniline?
The InChIKey is COLUYKOLIYMNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-2-3-10-20-17-9-4-6-14(11-17)13-19-16-8-5-7-15(18)12-16/h4-9,11-12,19H,2-3,10,13H2,1H3.
What are the key properties of N-[(3-butoxyphenyl)methyl]-3-chloroaniline?
N-[(3-butoxyphenyl)methyl]-3-chloroaniline has a molecular weight of 289.81 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-butoxyphenyl)methyl]-3-chloroaniline is sourced from PubChem (CID 39394943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).