4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile

C14H17FN2O — CID 102846700

IUPAC4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile
SMILESN#Cc1ccc(N(CCCO)C2CCC2)c(F)c1
InChIInChI=1S/C14H17FN2O/c15-13-9-11(10-16)5-6-14(13)17(7-2-8-18)12-3-1-4-12/h5-6,9,12,18H,1-4,7-8H2
InChIKeyMACPTZNXIVAVFQ-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.44
Rot. Bonds5

About 4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile

4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile (PubChem CID 102846700) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile
PubChem CID102846700
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile
SMILESN#Cc1ccc(N(CCCO)C2CCC2)c(F)c1
InChIInChI=1S/C14H17FN2O/c15-13-9-11(10-16)5-6-14(13)17(7-2-8-18)12-3-1-4-12/h5-6,9,12,18H,1-4,7-8H2
InChIKeyMACPTZNXIVAVFQ-UHFFFAOYSA-N
XLogP2.44
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-amino-N-cyclobutyl-2-fluoroanilino)propan-1-ol
CID 102859257
3-[cyclobutyl(3-hydroxypropyl)amino]-4-[(1S)-1-hydroxyethyl]benzonitrile
CID 102864207
3-(N-cyclobutyl-2-fluoro-4-nitroanilino)propan-1-ol
CID 102846778
4-[cyclopropyl(cyclopropylmethyl)amino]-3-fluorobenzonitrile
CID 64520153
2-bromo-4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile
CID 107534119
4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-3-fluorobenzonitrile
CID 106600255
4-[cyclopropyl(2-hydroxyethyl)amino]-3-methylbenzonitrile
CID 61145884
2-[cyclobutyl(3-hydroxypropyl)amino]-4-methylbenzonitrile
CID 102862350
3-(2-amino-N-cyclobutyl-3-fluoroanilino)propan-1-ol
CID 102859346
4-[cyclopentyl(2-hydroxyethyl)amino]-3-fluorobenzaldehyde
CID 54994433
3-fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzonitrile
CID 61146675
2-[cyclobutyl(3-hydroxypropyl)amino]-6-ethylsulfanylbenzonitrile
CID 102862337

Frequently Asked Questions

What is the IUPAC name of 4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile?
The IUPAC name of 4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile (CID 102846700) is 4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile?
The canonical SMILES for 4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile is N#Cc1ccc(N(CCCO)C2CCC2)c(F)c1.
What is the InChIKey of 4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile?
The InChIKey is MACPTZNXIVAVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c15-13-9-11(10-16)5-6-14(13)17(7-2-8-18)12-3-1-4-12/h5-6,9,12,18H,1-4,7-8H2.
What are the key properties of 4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile?
4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile has a molecular weight of 248.30 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile is sourced from PubChem (CID 102846700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).