3-[4-(aminomethyl)phenyl]-1-(5-hydroxypentyl)-1-methylurea

C14H23N3O2 — CID 107201384

IUPAC3-[4-(aminomethyl)phenyl]-1-(5-hydroxypentyl)-1-methylurea
SMILESCN(CCCCCO)C(=O)Nc1ccc(CN)cc1
InChIInChI=1S/C14H23N3O2/c1-17(9-3-2-4-10-18)14(19)16-13-7-5-12(11-15)6-8-13/h5-8,18H,2-4,9-11,15H2,1H3,(H,16,19)
InChIKeyAMNXZIJABGIDRE-UHFFFAOYSA-N
MW265.36 g/mol
LogP1.77
Rot. Bonds7

About 3-[4-(aminomethyl)phenyl]-1-(5-hydroxypentyl)-1-methylurea

3-[4-(aminomethyl)phenyl]-1-(5-hydroxypentyl)-1-methylurea (PubChem CID 107201384) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-1-(5-hydroxypentyl)-1-methylurea.

Molecular Properties

Compound Name3-[4-(aminomethyl)phenyl]-1-(5-hydroxypentyl)-1-methylurea
PubChem CID107201384
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name3-[4-(aminomethyl)phenyl]-1-(5-hydroxypentyl)-1-methylurea
SMILESCN(CCCCCO)C(=O)Nc1ccc(CN)cc1
InChIInChI=1S/C14H23N3O2/c1-17(9-3-2-4-10-18)14(19)16-13-7-5-12(11-15)6-8-13/h5-8,18H,2-4,9-11,15H2,1H3,(H,16,19)
InChIKeyAMNXZIJABGIDRE-UHFFFAOYSA-N
XLogP1.77
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-(aminomethyl)phenyl]-1-cyclobutyl-1-(3-hydroxypropyl)urea
CID 102865027
3-[4-(aminomethyl)phenyl]-1,1-diethylurea
CID 43133027
3-(3,4-dichlorophenyl)-1-(3-hydroxypropyl)-1-methylurea
CID 114230641
3-[3-(aminomethyl)phenyl]-1-(3-methoxypropyl)-1-methylurea
CID 55140706
3-[4-(dimethylamino)phenyl]-1-(2-hydroxyethyl)-1-methylurea
CID 108894808
3-(4-ethylphenyl)-1-methyl-1-propylurea
CID 142207393
3-[4-(aminomethyl)phenyl]-1-methyl-1-phenylurea
CID 43246035
3-(4-iodophenyl)-1-methyl-1-pentylurea
CID 3866237
3-(4-acetylphenyl)-1-methyl-1-pentylurea
CID 61347403
3-[4-(aminomethyl)phenyl]-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
CID 114950713
2-[[5-hydroxypentyl(methyl)carbamoyl]amino]-6-methylbenzoic acid
CID 107201429
5-[[5-hydroxypentyl(methyl)carbamoyl]amino]pyridine-3-carboxylic acid
CID 107201511

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)phenyl]-1-(5-hydroxypentyl)-1-methylurea?
The IUPAC name of 3-[4-(aminomethyl)phenyl]-1-(5-hydroxypentyl)-1-methylurea (CID 107201384) is 3-[4-(aminomethyl)phenyl]-1-(5-hydroxypentyl)-1-methylurea.
What is the SMILES notation for 3-[4-(aminomethyl)phenyl]-1-(5-hydroxypentyl)-1-methylurea?
The canonical SMILES for 3-[4-(aminomethyl)phenyl]-1-(5-hydroxypentyl)-1-methylurea is CN(CCCCCO)C(=O)Nc1ccc(CN)cc1.
What is the InChIKey of 3-[4-(aminomethyl)phenyl]-1-(5-hydroxypentyl)-1-methylurea?
The InChIKey is AMNXZIJABGIDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-17(9-3-2-4-10-18)14(19)16-13-7-5-12(11-15)6-8-13/h5-8,18H,2-4,9-11,15H2,1H3,(H,16,19).
What are the key properties of 3-[4-(aminomethyl)phenyl]-1-(5-hydroxypentyl)-1-methylurea?
3-[4-(aminomethyl)phenyl]-1-(5-hydroxypentyl)-1-methylurea has a molecular weight of 265.36 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)phenyl]-1-(5-hydroxypentyl)-1-methylurea is sourced from PubChem (CID 107201384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).