N,N-diethyl-4-(4-prop-1-enoxybutan-2-yl)aniline

C17H27NO — CID 66685738

IUPACN,N-diethyl-4-(4-prop-1-enoxybutan-2-yl)aniline
SMILESCC=COCCC(C)c1ccc(N(CC)CC)cc1
InChIInChI=1S/C17H27NO/c1-5-13-19-14-12-15(4)16-8-10-17(11-9-16)18(6-2)7-3/h5,8-11,13,15H,6-7,12,14H2,1-4H3
InChIKeySKNQWXZFYBEZLQ-UHFFFAOYSA-N
MW261.41 g/mol
LogP4.58
Rot. Bonds8

About N,N-diethyl-4-(4-prop-1-enoxybutan-2-yl)aniline

N,N-diethyl-4-(4-prop-1-enoxybutan-2-yl)aniline (PubChem CID 66685738) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is N,N-diethyl-4-(4-prop-1-enoxybutan-2-yl)aniline.

Molecular Properties

Compound NameN,N-diethyl-4-(4-prop-1-enoxybutan-2-yl)aniline
PubChem CID66685738
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC NameN,N-diethyl-4-(4-prop-1-enoxybutan-2-yl)aniline
SMILESCC=COCCC(C)c1ccc(N(CC)CC)cc1
InChIInChI=1S/C17H27NO/c1-5-13-19-14-12-15(4)16-8-10-17(11-9-16)18(6-2)7-3/h5,8-11,13,15H,6-7,12,14H2,1-4H3
InChIKeySKNQWXZFYBEZLQ-UHFFFAOYSA-N
XLogP4.58
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-(diethylamino)phenyl]butanal
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3-[4-(diethylamino)phenyl]butanoic acid
CID 20697009
N-[3-(4-aminophenyl)butyl]-N-ethyl-4-methylaniline
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4-(difluoromethyl)-N,N-diethylaniline
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1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine;hydrochloride
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N,N-diethyl-4-(1-phenylethyl)aniline
CID 68828092
4-[1-[4-(diethylamino)phenyl]-2,2-dimethylpropyl]-N,N-diethylaniline
CID 91741933
(1R)-1-[4-(diethylamino)phenyl]propane-1,3-diamine;hydrochloride
CID 171207945
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-N,N-diethylaniline
CID 66511663
4-[(1S)-1-amino-3-methylbutyl]-N,N-diethylaniline;hydrochloride
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(1S)-1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanol
CID 63371070

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(4-prop-1-enoxybutan-2-yl)aniline?
The IUPAC name of N,N-diethyl-4-(4-prop-1-enoxybutan-2-yl)aniline (CID 66685738) is N,N-diethyl-4-(4-prop-1-enoxybutan-2-yl)aniline.
What is the SMILES notation for N,N-diethyl-4-(4-prop-1-enoxybutan-2-yl)aniline?
The canonical SMILES for N,N-diethyl-4-(4-prop-1-enoxybutan-2-yl)aniline is CC=COCCC(C)c1ccc(N(CC)CC)cc1.
What is the InChIKey of N,N-diethyl-4-(4-prop-1-enoxybutan-2-yl)aniline?
The InChIKey is SKNQWXZFYBEZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-5-13-19-14-12-15(4)16-8-10-17(11-9-16)18(6-2)7-3/h5,8-11,13,15H,6-7,12,14H2,1-4H3.
What are the key properties of N,N-diethyl-4-(4-prop-1-enoxybutan-2-yl)aniline?
N,N-diethyl-4-(4-prop-1-enoxybutan-2-yl)aniline has a molecular weight of 261.41 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(4-prop-1-enoxybutan-2-yl)aniline is sourced from PubChem (CID 66685738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).