N-[2-(2-butan-2-ylphenoxy)ethyl]-3-chloro-4-methylaniline

C19H24ClNO — CID 54797632

IUPACN-[2-(2-butan-2-ylphenoxy)ethyl]-3-chloro-4-methylaniline
SMILESCCC(C)c1ccccc1OCCNc1ccc(C)c(Cl)c1
InChIInChI=1S/C19H24ClNO/c1-4-14(2)17-7-5-6-8-19(17)22-12-11-21-16-10-9-15(3)18(20)13-16/h5-10,13-14,21H,4,11-12H2,1-3H3
InChIKeyLHRCKGKDRMHKMZ-UHFFFAOYSA-N
MW317.86 g/mol
LogP5.65
Rot. Bonds7

About N-[2-(2-butan-2-ylphenoxy)ethyl]-3-chloro-4-methylaniline

N-[2-(2-butan-2-ylphenoxy)ethyl]-3-chloro-4-methylaniline (PubChem CID 54797632) has the molecular formula C19H24ClNO and a molecular weight of 317.86 g/mol. Its IUPAC name is N-[2-(2-butan-2-ylphenoxy)ethyl]-3-chloro-4-methylaniline.

Molecular Properties

Compound NameN-[2-(2-butan-2-ylphenoxy)ethyl]-3-chloro-4-methylaniline
PubChem CID54797632
Molecular FormulaC19H24ClNO
Molecular Weight317.86 g/mol
Exact Mass317.15
IUPAC NameN-[2-(2-butan-2-ylphenoxy)ethyl]-3-chloro-4-methylaniline
SMILESCCC(C)c1ccccc1OCCNc1ccc(C)c(Cl)c1
InChIInChI=1S/C19H24ClNO/c1-4-14(2)17-7-5-6-8-19(17)22-12-11-21-16-10-9-15(3)18(20)13-16/h5-10,13-14,21H,4,11-12H2,1-3H3
InChIKeyLHRCKGKDRMHKMZ-UHFFFAOYSA-N
XLogP5.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.86
LogP ≤ 55.65
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
N-[2-(2-butan-2-ylphenoxy)ethyl]-5-chloro-2-methylaniline
CID 54798469
N-[2-(2-butan-2-ylphenoxy)ethyl]-2,4,5-trichloroaniline
CID 54797761
N-[2-(2-butan-2-ylphenoxy)ethyl]-2,4-dimethylaniline
CID 54796234
N-[2-(2-butan-2-ylphenoxy)ethyl]-2,3-dichloroaniline
CID 54797877
4-butan-2-yloxy-N-[2-(2-butan-2-ylphenoxy)ethyl]aniline
CID 54802814
N-[2-(2-butan-2-ylphenoxy)ethyl]-4-(2-methylpropoxy)aniline
CID 54799143
N-[2-(2-butan-2-ylphenoxy)ethyl]-2-ethoxyaniline
CID 54798092
N-[2-(2-butan-2-ylphenoxy)ethyl]-2-butoxyaniline
CID 54801693
N-[3-[2-[(2R)-butan-2-yl]phenoxy]propyl]butan-1-amine
CID 2299738
3-chloro-4-methyl-N-(3-phenoxypropyl)aniline
CID 63489969
N-[3-(2-butan-2-ylphenoxy)propyl]butan-1-amine
CID 2923717

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-butan-2-ylphenoxy)ethyl]-3-chloro-4-methylaniline?
The IUPAC name of N-[2-(2-butan-2-ylphenoxy)ethyl]-3-chloro-4-methylaniline (CID 54797632) is N-[2-(2-butan-2-ylphenoxy)ethyl]-3-chloro-4-methylaniline.
What is the SMILES notation for N-[2-(2-butan-2-ylphenoxy)ethyl]-3-chloro-4-methylaniline?
The canonical SMILES for N-[2-(2-butan-2-ylphenoxy)ethyl]-3-chloro-4-methylaniline is CCC(C)c1ccccc1OCCNc1ccc(C)c(Cl)c1.
What is the InChIKey of N-[2-(2-butan-2-ylphenoxy)ethyl]-3-chloro-4-methylaniline?
The InChIKey is LHRCKGKDRMHKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO/c1-4-14(2)17-7-5-6-8-19(17)22-12-11-21-16-10-9-15(3)18(20)13-16/h5-10,13-14,21H,4,11-12H2,1-3H3.
What are the key properties of N-[2-(2-butan-2-ylphenoxy)ethyl]-3-chloro-4-methylaniline?
N-[2-(2-butan-2-ylphenoxy)ethyl]-3-chloro-4-methylaniline has a molecular weight of 317.86 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-butan-2-ylphenoxy)ethyl]-3-chloro-4-methylaniline is sourced from PubChem (CID 54797632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).