N-butyl-3-chloro-N-ethyl-2-[(2-methoxyethylamino)methyl]aniline

C16H27ClN2O — CID 63058912

IUPACN-butyl-3-chloro-N-ethyl-2-[(2-methoxyethylamino)methyl]aniline
SMILESCCCCN(CC)c1cccc(Cl)c1CNCCOC
InChIInChI=1S/C16H27ClN2O/c1-4-6-11-19(5-2)16-9-7-8-15(17)14(16)13-18-10-12-20-3/h7-9,18H,4-6,10-13H2,1-3H3
InChIKeyICBXSDGFCSTBOR-UHFFFAOYSA-N
MW298.86 g/mol
LogP3.70
Rot. Bonds10

About N-butyl-3-chloro-N-ethyl-2-[(2-methoxyethylamino)methyl]aniline

N-butyl-3-chloro-N-ethyl-2-[(2-methoxyethylamino)methyl]aniline (PubChem CID 63058912) has the molecular formula C16H27ClN2O and a molecular weight of 298.86 g/mol. Its IUPAC name is N-butyl-3-chloro-N-ethyl-2-[(2-methoxyethylamino)methyl]aniline.

Molecular Properties

Compound NameN-butyl-3-chloro-N-ethyl-2-[(2-methoxyethylamino)methyl]aniline
PubChem CID63058912
Molecular FormulaC16H27ClN2O
Molecular Weight298.86 g/mol
Exact Mass298.18
IUPAC NameN-butyl-3-chloro-N-ethyl-2-[(2-methoxyethylamino)methyl]aniline
SMILESCCCCN(CC)c1cccc(Cl)c1CNCCOC
InChIInChI=1S/C16H27ClN2O/c1-4-6-11-19(5-2)16-9-7-8-15(17)14(16)13-18-10-12-20-3/h7-9,18H,4-6,10-13H2,1-3H3
InChIKeyICBXSDGFCSTBOR-UHFFFAOYSA-N
XLogP3.70
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.86
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-3-chloro-N-ethyl-2-[(2-methoxyethylamino)methyl]aniline
CID 63058596
2-[3-chloro-2-[(2-methoxyethylamino)methyl]-N-methylanilino]ethanol
CID 63059522
3-chloro-N-cyclopentyl-N-ethyl-2-[(2-methoxyethylamino)methyl]aniline
CID 63059854
3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)aniline
CID 112662307
3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline
CID 63060562
3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 63058645
3-chloro-2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 63551760
N,N-dibutyl-3-chloro-2-[(propan-2-ylamino)methyl]aniline
CID 43281508
N-[(2-chloro-6-propoxyphenyl)methyl]-2-methoxyethanamine
CID 114320190
N'-ethyl-N'-[2-[(2-methoxyethylamino)methyl]phenyl]-N,N-dimethylpropane-1,3-diamine
CID 102995261
3-chloro-N,N-bis(2-methoxyethyl)-2-(methylaminomethyl)aniline
CID 61418447
3-[3-chloro-2-[(2-methoxyethylamino)methyl]-N-methylanilino]-N-methylpropanamide
CID 106916724

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-chloro-N-ethyl-2-[(2-methoxyethylamino)methyl]aniline?
The IUPAC name of N-butyl-3-chloro-N-ethyl-2-[(2-methoxyethylamino)methyl]aniline (CID 63058912) is N-butyl-3-chloro-N-ethyl-2-[(2-methoxyethylamino)methyl]aniline.
What is the SMILES notation for N-butyl-3-chloro-N-ethyl-2-[(2-methoxyethylamino)methyl]aniline?
The canonical SMILES for N-butyl-3-chloro-N-ethyl-2-[(2-methoxyethylamino)methyl]aniline is CCCCN(CC)c1cccc(Cl)c1CNCCOC.
What is the InChIKey of N-butyl-3-chloro-N-ethyl-2-[(2-methoxyethylamino)methyl]aniline?
The InChIKey is ICBXSDGFCSTBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2O/c1-4-6-11-19(5-2)16-9-7-8-15(17)14(16)13-18-10-12-20-3/h7-9,18H,4-6,10-13H2,1-3H3.
What are the key properties of N-butyl-3-chloro-N-ethyl-2-[(2-methoxyethylamino)methyl]aniline?
N-butyl-3-chloro-N-ethyl-2-[(2-methoxyethylamino)methyl]aniline has a molecular weight of 298.86 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-chloro-N-ethyl-2-[(2-methoxyethylamino)methyl]aniline is sourced from PubChem (CID 63058912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).