[2-[[1-(cyanomethyl)cyclopropyl]methylamino]-4-methylphenyl]carbamic acid

C14H17N3O2 — CID 174198271

IUPAC[2-[[1-(cyanomethyl)cyclopropyl]methylamino]-4-methylphenyl]carbamic acid
SMILESCc1ccc(NC(=O)O)c(NCC2(CC#N)CC2)c1
InChIInChI=1S/C14H17N3O2/c1-10-2-3-11(17-13(18)19)12(8-10)16-9-14(4-5-14)6-7-15/h2-3,8,16-17H,4-6,9H2,1H3,(H,18,19)
InChIKeyGMAWUDVCHJHBKI-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.19
Rot. Bonds5

About [2-[[1-(cyanomethyl)cyclopropyl]methylamino]-4-methylphenyl]carbamic acid

[2-[[1-(cyanomethyl)cyclopropyl]methylamino]-4-methylphenyl]carbamic acid (PubChem CID 174198271) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is [2-[[1-(cyanomethyl)cyclopropyl]methylamino]-4-methylphenyl]carbamic acid.

Molecular Properties

Compound Name[2-[[1-(cyanomethyl)cyclopropyl]methylamino]-4-methylphenyl]carbamic acid
PubChem CID174198271
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name[2-[[1-(cyanomethyl)cyclopropyl]methylamino]-4-methylphenyl]carbamic acid
SMILESCc1ccc(NC(=O)O)c(NCC2(CC#N)CC2)c1
InChIInChI=1S/C14H17N3O2/c1-10-2-3-11(17-13(18)19)12(8-10)16-9-14(4-5-14)6-7-15/h2-3,8,16-17H,4-6,9H2,1H3,(H,18,19)
InChIKeyGMAWUDVCHJHBKI-UHFFFAOYSA-N
XLogP3.19
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[[1-(cyanomethyl)cyclopropyl]methylamino]-4-methylphenyl]carbamic acid?
The IUPAC name of [2-[[1-(cyanomethyl)cyclopropyl]methylamino]-4-methylphenyl]carbamic acid (CID 174198271) is [2-[[1-(cyanomethyl)cyclopropyl]methylamino]-4-methylphenyl]carbamic acid.
What is the SMILES notation for [2-[[1-(cyanomethyl)cyclopropyl]methylamino]-4-methylphenyl]carbamic acid?
The canonical SMILES for [2-[[1-(cyanomethyl)cyclopropyl]methylamino]-4-methylphenyl]carbamic acid is Cc1ccc(NC(=O)O)c(NCC2(CC#N)CC2)c1.
What is the InChIKey of [2-[[1-(cyanomethyl)cyclopropyl]methylamino]-4-methylphenyl]carbamic acid?
The InChIKey is GMAWUDVCHJHBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10-2-3-11(17-13(18)19)12(8-10)16-9-14(4-5-14)6-7-15/h2-3,8,16-17H,4-6,9H2,1H3,(H,18,19).
What are the key properties of [2-[[1-(cyanomethyl)cyclopropyl]methylamino]-4-methylphenyl]carbamic acid?
[2-[[1-(cyanomethyl)cyclopropyl]methylamino]-4-methylphenyl]carbamic acid has a molecular weight of 259.31 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-(cyanomethyl)cyclopropyl]methylamino]-4-methylphenyl]carbamic acid is sourced from PubChem (CID 174198271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).