3-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]-4-methylbenzonitrile

C15H20N2O2 — CID 62103379

IUPAC3-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1NCC(O)COCC1CC1
InChIInChI=1S/C15H20N2O2/c1-11-2-3-13(7-16)6-15(11)17-8-14(18)10-19-9-12-4-5-12/h2-3,6,12,14,17-18H,4-5,8-10H2,1H3
InChIKeyIFWIAGSBSVACNN-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.07
Rot. Bonds7

About 3-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]-4-methylbenzonitrile

3-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]-4-methylbenzonitrile (PubChem CID 62103379) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]-4-methylbenzonitrile
PubChem CID62103379
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name3-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1NCC(O)COCC1CC1
InChIInChI=1S/C15H20N2O2/c1-11-2-3-13(7-16)6-15(11)17-8-14(18)10-19-9-12-4-5-12/h2-3,6,12,14,17-18H,4-5,8-10H2,1H3
InChIKeyIFWIAGSBSVACNN-UHFFFAOYSA-N
XLogP2.07
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]benzonitrile
CID 103865872
1-(5-chloro-2-methylanilino)-3-(cyclopropylmethoxy)propan-2-ol
CID 60904125
1-(3-bromo-4-methylanilino)-3-(cyclopropylmethoxy)propan-2-ol
CID 55200974
4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile
CID 60760036
4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]-3-fluorobenzonitrile
CID 110028596
1-(cyclopropylmethoxy)-3-(3,5-dimethylanilino)propan-2-ol
CID 60901833
3-[(4-tert-butylcyclohexyl)methylamino]-4-methylbenzonitrile
CID 104575046
3-[(3-hydroxy-2-methylpropyl)amino]-4-methylbenzonitrile
CID 115872017
4-[(3-ethoxy-2-hydroxypropyl)amino]-3-fluorobenzonitrile
CID 79003913
1-(4-cyanophenyl)-3-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]urea
CID 94798536
1-(4-cyanophenyl)-3-[3-(cyclopropylmethoxy)-2-hydroxypropyl]urea
CID 47090168
1-(5-chloro-2-methoxyanilino)-3-(cyclopropylmethoxy)propan-2-ol
CID 60898114

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]-4-methylbenzonitrile?
The IUPAC name of 3-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]-4-methylbenzonitrile (CID 62103379) is 3-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]-4-methylbenzonitrile.
What is the SMILES notation for 3-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]-4-methylbenzonitrile?
The canonical SMILES for 3-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]-4-methylbenzonitrile is Cc1ccc(C#N)cc1NCC(O)COCC1CC1.
What is the InChIKey of 3-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]-4-methylbenzonitrile?
The InChIKey is IFWIAGSBSVACNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-11-2-3-13(7-16)6-15(11)17-8-14(18)10-19-9-12-4-5-12/h2-3,6,12,14,17-18H,4-5,8-10H2,1H3.
What are the key properties of 3-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]-4-methylbenzonitrile?
3-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]-4-methylbenzonitrile has a molecular weight of 260.34 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]-4-methylbenzonitrile is sourced from PubChem (CID 62103379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).