3-[4-(aminomethyl)phenyl]-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea

C15H23N3O3 — CID 114950713

IUPAC3-[4-(aminomethyl)phenyl]-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
SMILESCN(CC1(O)CCOCC1)C(=O)Nc1ccc(CN)cc1
InChIInChI=1S/C15H23N3O3/c1-18(11-15(20)6-8-21-9-7-15)14(19)17-13-4-2-12(10-16)3-5-13/h2-5,20H,6-11,16H2,1H3,(H,17,19)
InChIKeyITQLYKGCLZGQJR-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.15
Rot. Bonds4

About 3-[4-(aminomethyl)phenyl]-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea

3-[4-(aminomethyl)phenyl]-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea (PubChem CID 114950713) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[4-(aminomethyl)phenyl]-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
PubChem CID114950713
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name3-[4-(aminomethyl)phenyl]-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
SMILESCN(CC1(O)CCOCC1)C(=O)Nc1ccc(CN)cc1
InChIInChI=1S/C15H23N3O3/c1-18(11-15(20)6-8-21-9-7-15)14(19)17-13-4-2-12(10-16)3-5-13/h2-5,20H,6-11,16H2,1H3,(H,17,19)
InChIKeyITQLYKGCLZGQJR-UHFFFAOYSA-N
XLogP1.15
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-aminophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
CID 114950105
3-(4-cyanophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
CID 114951741
3-amino-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
CID 114951120
1-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-3-(2-methylpyrimidin-4-yl)urea
CID 146091052
5-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylfuran-2-carboxamide
CID 114949579
3-[4-(aminomethyl)phenyl]-1-(5-hydroxypentyl)-1-methylurea
CID 107201384
3-[4-(aminomethyl)phenyl]-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]urea
CID 63274287
3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylpropanamide
CID 114948737
3-[4-(aminomethyl)phenyl]-1,1-diethylurea
CID 43133027
4-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,3-dimethylbenzamide
CID 114946885
1-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-3-(5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea
CID 167984606
3-[4-(aminomethyl)phenyl]-1-methyl-1-phenylurea
CID 43246035

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)phenyl]-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea?
The IUPAC name of 3-[4-(aminomethyl)phenyl]-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea (CID 114950713) is 3-[4-(aminomethyl)phenyl]-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea.
What is the SMILES notation for 3-[4-(aminomethyl)phenyl]-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea?
The canonical SMILES for 3-[4-(aminomethyl)phenyl]-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea is CN(CC1(O)CCOCC1)C(=O)Nc1ccc(CN)cc1.
What is the InChIKey of 3-[4-(aminomethyl)phenyl]-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea?
The InChIKey is ITQLYKGCLZGQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-18(11-15(20)6-8-21-9-7-15)14(19)17-13-4-2-12(10-16)3-5-13/h2-5,20H,6-11,16H2,1H3,(H,17,19).
What are the key properties of 3-[4-(aminomethyl)phenyl]-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea?
3-[4-(aminomethyl)phenyl]-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea has a molecular weight of 293.37 g/mol, XLogP of 1.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)phenyl]-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea is sourced from PubChem (CID 114950713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).