3-butan-2-yloxy-N-[1-(3-chlorophenyl)ethyl]aniline

C18H22ClNO — CID 63476598

IUPAC3-butan-2-yloxy-N-[1-(3-chlorophenyl)ethyl]aniline
SMILESCCC(C)Oc1cccc(NC(C)c2cccc(Cl)c2)c1
InChIInChI=1S/C18H22ClNO/c1-4-13(2)21-18-10-6-9-17(12-18)20-14(3)15-7-5-8-16(19)11-15/h5-14,20H,4H2,1-3H3
InChIKeyKNZNBAZFPIIATL-UHFFFAOYSA-N
MW303.83 g/mol
LogP5.69
Rot. Bonds6

About 3-butan-2-yloxy-N-[1-(3-chlorophenyl)ethyl]aniline

3-butan-2-yloxy-N-[1-(3-chlorophenyl)ethyl]aniline (PubChem CID 63476598) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is 3-butan-2-yloxy-N-[1-(3-chlorophenyl)ethyl]aniline.

Molecular Properties

Compound Name3-butan-2-yloxy-N-[1-(3-chlorophenyl)ethyl]aniline
PubChem CID63476598
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC Name3-butan-2-yloxy-N-[1-(3-chlorophenyl)ethyl]aniline
SMILESCCC(C)Oc1cccc(NC(C)c2cccc(Cl)c2)c1
InChIInChI=1S/C18H22ClNO/c1-4-13(2)21-18-10-6-9-17(12-18)20-14(3)15-7-5-8-16(19)11-15/h5-14,20H,4H2,1-3H3
InChIKeyKNZNBAZFPIIATL-UHFFFAOYSA-N
XLogP5.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.83
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-butan-2-yloxy-N-(1-thiophen-3-ylethyl)aniline
CID 55060246
3-[(2S)-butan-2-yl]oxy-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]aniline
CID 129367586
[3-[1-(3-chlorophenyl)ethylamino]phenyl]methanol
CID 43715072
3-bromo-N-[1-(3-chlorophenyl)ethyl]aniline
CID 43100997
N-[1-(3-chlorophenyl)ethyl]-3-fluoroaniline
CID 43104012
3-butan-2-yloxy-N-[(2,6-dichlorophenyl)methyl]aniline
CID 63478157
3-butan-2-yloxy-N-[(4-chlorophenyl)methyl]aniline
CID 54802725
3,5-dichloro-N-[1-(3-chlorophenyl)ethyl]aniline
CID 43106074
3-butan-2-yloxy-N-[(5-chloro-2-fluorophenyl)methyl]aniline
CID 114842274
3-butan-2-yloxy-N-(3-chlorophenyl)benzamide
CID 17149674
2-(3-chloroanilino)-2-(3-propan-2-yloxyphenyl)ethanol
CID 61212830
N-[1-(3-bromothiophen-2-yl)ethyl]-3-butan-2-yloxyaniline
CID 63477114

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-N-[1-(3-chlorophenyl)ethyl]aniline?
The IUPAC name of 3-butan-2-yloxy-N-[1-(3-chlorophenyl)ethyl]aniline (CID 63476598) is 3-butan-2-yloxy-N-[1-(3-chlorophenyl)ethyl]aniline.
What is the SMILES notation for 3-butan-2-yloxy-N-[1-(3-chlorophenyl)ethyl]aniline?
The canonical SMILES for 3-butan-2-yloxy-N-[1-(3-chlorophenyl)ethyl]aniline is CCC(C)Oc1cccc(NC(C)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-butan-2-yloxy-N-[1-(3-chlorophenyl)ethyl]aniline?
The InChIKey is KNZNBAZFPIIATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-4-13(2)21-18-10-6-9-17(12-18)20-14(3)15-7-5-8-16(19)11-15/h5-14,20H,4H2,1-3H3.
What are the key properties of 3-butan-2-yloxy-N-[1-(3-chlorophenyl)ethyl]aniline?
3-butan-2-yloxy-N-[1-(3-chlorophenyl)ethyl]aniline has a molecular weight of 303.83 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-N-[1-(3-chlorophenyl)ethyl]aniline is sourced from PubChem (CID 63476598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).