1-[3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]-1-methylurea

C14H22N4O — CID 117410952

IUPAC1-[3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]-1-methylurea
SMILESCN(C(N)=O)c1cccc(C2CC(CN)CN2C)c1
InChIInChI=1S/C14H22N4O/c1-17-9-10(8-15)6-13(17)11-4-3-5-12(7-11)18(2)14(16)19/h3-5,7,10,13H,6,8-9,15H2,1-2H3,(H2,16,19)
InChIKeyXHWMHYCCVSJARH-UHFFFAOYSA-N
MW262.36 g/mol
LogP1.15
Rot. Bonds3

About 1-[3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]-1-methylurea

1-[3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]-1-methylurea (PubChem CID 117410952) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 1-[3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]-1-methylurea.

Molecular Properties

Compound Name1-[3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]-1-methylurea
PubChem CID117410952
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name1-[3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]-1-methylurea
SMILESCN(C(N)=O)c1cccc(C2CC(CN)CN2C)c1
InChIInChI=1S/C14H22N4O/c1-17-9-10(8-15)6-13(17)11-4-3-5-12(7-11)18(2)14(16)19/h3-5,7,10,13H,6,8-9,15H2,1-2H3,(H2,16,19)
InChIKeyXHWMHYCCVSJARH-UHFFFAOYSA-N
XLogP1.15
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]-1-methylurea?
The IUPAC name of 1-[3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]-1-methylurea (CID 117410952) is 1-[3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]-1-methylurea.
What is the SMILES notation for 1-[3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]-1-methylurea?
The canonical SMILES for 1-[3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]-1-methylurea is CN(C(N)=O)c1cccc(C2CC(CN)CN2C)c1.
What is the InChIKey of 1-[3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]-1-methylurea?
The InChIKey is XHWMHYCCVSJARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-17-9-10(8-15)6-13(17)11-4-3-5-12(7-11)18(2)14(16)19/h3-5,7,10,13H,6,8-9,15H2,1-2H3,(H2,16,19).
What are the key properties of 1-[3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]-1-methylurea?
1-[3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]-1-methylurea has a molecular weight of 262.36 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]-1-methylurea is sourced from PubChem (CID 117410952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).