N-butan-2-yl-4-propoxyaniline

C13H21NO — CID 21311789

IUPACN-butan-2-yl-4-propoxyaniline
SMILESCCCOc1ccc(NC(C)CC)cc1
InChIInChI=1S/C13H21NO/c1-4-10-15-13-8-6-12(7-9-13)14-11(3)5-2/h6-9,11,14H,4-5,10H2,1-3H3
InChIKeyGGOGBEXRRZJVIH-UHFFFAOYSA-N
MW207.32 g/mol
LogP3.69
Rot. Bonds6

About N-butan-2-yl-4-propoxyaniline

N-butan-2-yl-4-propoxyaniline (PubChem CID 21311789) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is N-butan-2-yl-4-propoxyaniline.

Molecular Properties

Compound NameN-butan-2-yl-4-propoxyaniline
PubChem CID21311789
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC NameN-butan-2-yl-4-propoxyaniline
SMILESCCCOc1ccc(NC(C)CC)cc1
InChIInChI=1S/C13H21NO/c1-4-10-15-13-8-6-12(7-9-13)14-11(3)5-2/h6-9,11,14H,4-5,10H2,1-3H3
InChIKeyGGOGBEXRRZJVIH-UHFFFAOYSA-N
XLogP3.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-propan-2-yl-4-propoxyaniline
CID 21311809
N-hexan-2-yl-4-propoxyaniline
CID 21311820
N-(1-ethylsulfonylpropan-2-yl)-4-propoxyaniline
CID 115922546
N-(4-methoxy-4-methylpentan-2-yl)-4-propoxyaniline
CID 62329167
N-(1,1-difluoropropan-2-yl)-4-propoxyaniline
CID 102869475
N-hexan-2-yl-4-[3-[4-(hexan-2-ylamino)phenoxy]propoxy]aniline
CID 54014240
ethyl 3-(4-propoxyanilino)butanoate
CID 62328151
N-butan-2-yl-4-(2,2,2-trifluoroethoxy)aniline
CID 43686731
4-(2-methoxyethoxy)-N-pentan-2-ylaniline
CID 43734198
4-(2-aminoethoxy)-N-pentan-2-ylaniline
CID 107886099
N-(5-methylhexan-2-yl)-4-[4-[4-(5-methylhexan-2-ylamino)phenoxy]butoxy]aniline
CID 70605379
(2S)-N-[(4-propoxyphenyl)methyl]butan-2-amine
CID 28610490

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-propoxyaniline?
The IUPAC name of N-butan-2-yl-4-propoxyaniline (CID 21311789) is N-butan-2-yl-4-propoxyaniline.
What is the SMILES notation for N-butan-2-yl-4-propoxyaniline?
The canonical SMILES for N-butan-2-yl-4-propoxyaniline is CCCOc1ccc(NC(C)CC)cc1.
What is the InChIKey of N-butan-2-yl-4-propoxyaniline?
The InChIKey is GGOGBEXRRZJVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-4-10-15-13-8-6-12(7-9-13)14-11(3)5-2/h6-9,11,14H,4-5,10H2,1-3H3.
What are the key properties of N-butan-2-yl-4-propoxyaniline?
N-butan-2-yl-4-propoxyaniline has a molecular weight of 207.32 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-propoxyaniline is sourced from PubChem (CID 21311789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).