4-butoxy-N-[(2-chlorophenyl)methyl]aniline

C17H20ClNO — CID 54798799

IUPAC4-butoxy-N-[(2-chlorophenyl)methyl]aniline
SMILESCCCCOc1ccc(NCc2ccccc2Cl)cc1
InChIInChI=1S/C17H20ClNO/c1-2-3-12-20-16-10-8-15(9-11-16)19-13-14-6-4-5-7-17(14)18/h4-11,19H,2-3,12-13H2,1H3
InChIKeyMJUIBJQTDZOXRC-UHFFFAOYSA-N
MW289.81 g/mol
LogP5.13
Rot. Bonds7

About 4-butoxy-N-[(2-chlorophenyl)methyl]aniline

4-butoxy-N-[(2-chlorophenyl)methyl]aniline (PubChem CID 54798799) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is 4-butoxy-N-[(2-chlorophenyl)methyl]aniline.

Molecular Properties

Compound Name4-butoxy-N-[(2-chlorophenyl)methyl]aniline
PubChem CID54798799
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name4-butoxy-N-[(2-chlorophenyl)methyl]aniline
SMILESCCCCOc1ccc(NCc2ccccc2Cl)cc1
InChIInChI=1S/C17H20ClNO/c1-2-3-12-20-16-10-8-15(9-11-16)19-13-14-6-4-5-7-17(14)18/h4-11,19H,2-3,12-13H2,1H3
InChIKeyMJUIBJQTDZOXRC-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': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline
CID 43734126
N-[(2-chlorophenyl)methyl]-N'-(4-propoxyphenyl)ethane-1,2-diamine
CID 54808219
N-[(2-chlorophenyl)methyl]-4-(2-phenylethoxy)aniline
CID 54800221
N-[3-(2-chlorophenyl)propyl]-4-propoxyaniline
CID 54799488
4-heptoxy-N-[(2-pentoxyphenyl)methyl]aniline
CID 54799636
4-hexoxy-N-[(2-methylphenyl)methyl]aniline
CID 54798876
1-[4-[(2-chlorophenyl)methylamino]phenoxy]-3-(dimethylamino)propan-2-ol
CID 111336516
N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126121696
N-[(2-hexoxyphenyl)methyl]-4-(2-methoxyethoxy)aniline
CID 54799770
N-(4-butoxyphenyl)-3-(2-chlorophenyl)propanamide
CID 17179033
N-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethoxy)aniline
CID 115695866
N-[(2-chlorophenyl)methyl]-4-heptoxybenzamide
CID 17194170

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[(2-chlorophenyl)methyl]aniline?
The IUPAC name of 4-butoxy-N-[(2-chlorophenyl)methyl]aniline (CID 54798799) is 4-butoxy-N-[(2-chlorophenyl)methyl]aniline.
What is the SMILES notation for 4-butoxy-N-[(2-chlorophenyl)methyl]aniline?
The canonical SMILES for 4-butoxy-N-[(2-chlorophenyl)methyl]aniline is CCCCOc1ccc(NCc2ccccc2Cl)cc1.
What is the InChIKey of 4-butoxy-N-[(2-chlorophenyl)methyl]aniline?
The InChIKey is MJUIBJQTDZOXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-2-3-12-20-16-10-8-15(9-11-16)19-13-14-6-4-5-7-17(14)18/h4-11,19H,2-3,12-13H2,1H3.
What are the key properties of 4-butoxy-N-[(2-chlorophenyl)methyl]aniline?
4-butoxy-N-[(2-chlorophenyl)methyl]aniline 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 4-butoxy-N-[(2-chlorophenyl)methyl]aniline is sourced from PubChem (CID 54798799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).