N-butyl-3-(2-methylpropoxy)aniline

C14H23NO — CID 54800101

IUPACN-butyl-3-(2-methylpropoxy)aniline
SMILESCCCCNc1cccc(OCC(C)C)c1
InChIInChI=1S/C14H23NO/c1-4-5-9-15-13-7-6-8-14(10-13)16-11-12(2)3/h6-8,10,12,15H,4-5,9,11H2,1-3H3
InChIKeyPJJXKRLOVJSHJK-UHFFFAOYSA-N
MW221.34 g/mol
LogP3.93
Rot. Bonds7

About N-butyl-3-(2-methylpropoxy)aniline

N-butyl-3-(2-methylpropoxy)aniline (PubChem CID 54800101) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is N-butyl-3-(2-methylpropoxy)aniline.

Molecular Properties

Compound NameN-butyl-3-(2-methylpropoxy)aniline
PubChem CID54800101
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC NameN-butyl-3-(2-methylpropoxy)aniline
SMILESCCCCNc1cccc(OCC(C)C)c1
InChIInChI=1S/C14H23NO/c1-4-5-9-15-13-7-6-8-14(10-13)16-11-12(2)3/h6-8,10,12,15H,4-5,9,11H2,1-3H3
InChIKeyPJJXKRLOVJSHJK-UHFFFAOYSA-N
XLogP3.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 53.93
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-(2-methylpropoxy)-N-(3-methylsulfanylpropyl)aniline
CID 54864413
N'-butan-2-yl-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine
CID 54808411
N-(2-methoxyethyl)-3-(2-methylpropoxy)aniline
CID 83961358
N-hexyl-3-(3-methylbutoxy)aniline
CID 54800922
N-butyl-3-(difluoromethoxy)aniline
CID 43699124
3-butoxy-N-octylaniline
CID 54800685
N-butyl-3-(2-ethoxyethoxy)aniline
CID 54801731
3-(2-methylpropoxy)-N-nonan-2-ylaniline
CID 63449490
N-[[3-(2-methylpropoxy)phenyl]methyl]butan-1-amine
CID 54797369
N'-(2-ethyl-6-methylphenyl)-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine
CID 54810109
[3-(2-methylpropoxy)phenyl]hydrazine
CID 55281229
3-methoxy-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline
CID 39386919

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(2-methylpropoxy)aniline?
The IUPAC name of N-butyl-3-(2-methylpropoxy)aniline (CID 54800101) is N-butyl-3-(2-methylpropoxy)aniline.
What is the SMILES notation for N-butyl-3-(2-methylpropoxy)aniline?
The canonical SMILES for N-butyl-3-(2-methylpropoxy)aniline is CCCCNc1cccc(OCC(C)C)c1.
What is the InChIKey of N-butyl-3-(2-methylpropoxy)aniline?
The InChIKey is PJJXKRLOVJSHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO/c1-4-5-9-15-13-7-6-8-14(10-13)16-11-12(2)3/h6-8,10,12,15H,4-5,9,11H2,1-3H3.
What are the key properties of N-butyl-3-(2-methylpropoxy)aniline?
N-butyl-3-(2-methylpropoxy)aniline has a molecular weight of 221.34 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(2-methylpropoxy)aniline is sourced from PubChem (CID 54800101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).