N-butyl-N-[1-(2-propan-2-ylphenoxy)ethyl]aniline

C21H29NO — CID 70632939

IUPACN-butyl-N-[1-(2-propan-2-ylphenoxy)ethyl]aniline
SMILESCCCCN(c1ccccc1)C(C)Oc1ccccc1C(C)C
InChIInChI=1S/C21H29NO/c1-5-6-16-22(19-12-8-7-9-13-19)18(4)23-21-15-11-10-14-20(21)17(2)3/h7-15,17-18H,5-6,16H2,1-4H3
InChIKeyNUCPVKZJGDMQFU-UHFFFAOYSA-N
MW311.47 g/mol
LogP5.84
Rot. Bonds8

About N-butyl-N-[1-(2-propan-2-ylphenoxy)ethyl]aniline

N-butyl-N-[1-(2-propan-2-ylphenoxy)ethyl]aniline (PubChem CID 70632939) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is N-butyl-N-[1-(2-propan-2-ylphenoxy)ethyl]aniline.

Molecular Properties

Compound NameN-butyl-N-[1-(2-propan-2-ylphenoxy)ethyl]aniline
PubChem CID70632939
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC NameN-butyl-N-[1-(2-propan-2-ylphenoxy)ethyl]aniline
SMILESCCCCN(c1ccccc1)C(C)Oc1ccccc1C(C)C
InChIInChI=1S/C21H29NO/c1-5-6-16-22(19-12-8-7-9-13-19)18(4)23-21-15-11-10-14-20(21)17(2)3/h7-15,17-18H,5-6,16H2,1-4H3
InChIKeyNUCPVKZJGDMQFU-UHFFFAOYSA-N
XLogP5.84
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-butyl-N-[1-(4-methylphenoxy)ethyl]aniline
CID 70632750
N-ethyl-N-[1-(2-nonylphenoxy)ethyl]aniline
CID 21407334
N-hexan-2-yl-N-propylaniline
CID 54357467
2-phenyl-2-(2-propan-2-ylphenoxy)ethanamine
CID 55017685
N-butyl-N-[1-(4-cyclohexylphenoxy)ethyl]aniline
CID 70632981
1-octoxy-2-propan-2-ylbenzene
CID 64765685
N,N-dibutyl-2-propan-2-ylaniline
CID 67779975
1-[butyl(ethyl)amino]-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 4966118
N'-pentan-2-yl-N'-phenylpropane-1,3-diamine
CID 107895596
2-N-butyl-4-methoxy-3-methyl-2-N-phenylbutane-1,2-diamine
CID 116501784
N,N-diethyl-3-(2-propan-2-ylphenoxy)propan-1-amine
CID 2263014
(2S)-3-(4-butylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid
CID 100549023

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[1-(2-propan-2-ylphenoxy)ethyl]aniline?
The IUPAC name of N-butyl-N-[1-(2-propan-2-ylphenoxy)ethyl]aniline (CID 70632939) is N-butyl-N-[1-(2-propan-2-ylphenoxy)ethyl]aniline.
What is the SMILES notation for N-butyl-N-[1-(2-propan-2-ylphenoxy)ethyl]aniline?
The canonical SMILES for N-butyl-N-[1-(2-propan-2-ylphenoxy)ethyl]aniline is CCCCN(c1ccccc1)C(C)Oc1ccccc1C(C)C.
What is the InChIKey of N-butyl-N-[1-(2-propan-2-ylphenoxy)ethyl]aniline?
The InChIKey is NUCPVKZJGDMQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO/c1-5-6-16-22(19-12-8-7-9-13-19)18(4)23-21-15-11-10-14-20(21)17(2)3/h7-15,17-18H,5-6,16H2,1-4H3.
What are the key properties of N-butyl-N-[1-(2-propan-2-ylphenoxy)ethyl]aniline?
N-butyl-N-[1-(2-propan-2-ylphenoxy)ethyl]aniline has a molecular weight of 311.47 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[1-(2-propan-2-ylphenoxy)ethyl]aniline is sourced from PubChem (CID 70632939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).