1-[[3-(aminomethyl)phenyl]methyl]-3-[3-(2-chlorophenoxy)propyl]urea

C18H22ClN3O2 — CID 108883455

IUPAC1-[[3-(aminomethyl)phenyl]methyl]-3-[3-(2-chlorophenoxy)propyl]urea
SMILESNCc1cccc(CNC(=O)NCCCOc2ccccc2Cl)c1
InChIInChI=1S/C18H22ClN3O2/c19-16-7-1-2-8-17(16)24-10-4-9-21-18(23)22-13-15-6-3-5-14(11-15)12-20/h1-3,5-8,11H,4,9-10,12-13,20H2,(H2,21,22,23)
InChIKeyFCBWSXWGNPNDPB-UHFFFAOYSA-N
MW347.85 g/mol
LogP3.07
Rot. Bonds8

About 1-[[3-(aminomethyl)phenyl]methyl]-3-[3-(2-chlorophenoxy)propyl]urea

1-[[3-(aminomethyl)phenyl]methyl]-3-[3-(2-chlorophenoxy)propyl]urea (PubChem CID 108883455) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is 1-[[3-(aminomethyl)phenyl]methyl]-3-[3-(2-chlorophenoxy)propyl]urea.

Molecular Properties

Compound Name1-[[3-(aminomethyl)phenyl]methyl]-3-[3-(2-chlorophenoxy)propyl]urea
PubChem CID108883455
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name1-[[3-(aminomethyl)phenyl]methyl]-3-[3-(2-chlorophenoxy)propyl]urea
SMILESNCc1cccc(CNC(=O)NCCCOc2ccccc2Cl)c1
InChIInChI=1S/C18H22ClN3O2/c19-16-7-1-2-8-17(16)24-10-4-9-21-18(23)22-13-15-6-3-5-14(11-15)12-20/h1-3,5-8,11H,4,9-10,12-13,20H2,(H2,21,22,23)
InChIKeyFCBWSXWGNPNDPB-UHFFFAOYSA-N
XLogP3.07
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.07
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

1-[3-(2-chlorophenoxy)propyl]-3-[(4-chlorophenyl)methyl]urea
CID 108883382
1-[3-(2-chlorophenoxy)propyl]-3-(pyridin-4-ylmethyl)urea
CID 108883450
1-[2-(2-chlorophenoxy)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 112970590
1-[3-(2-chlorophenoxy)propyl]-3-[(2-methoxyphenyl)methyl]urea
CID 108883586
1-[3-(2-chlorophenoxy)propyl]-3-(2-cyanoethyl)urea
CID 108883678
ethyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate
CID 108883684
1-[[3-(aminomethyl)phenyl]methyl]-3-[2-(3-chlorophenyl)ethyl]urea
CID 108901405
1-[3-(2-chlorophenoxy)propyl]-3-naphthalen-1-ylurea
CID 108883534
tert-butyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate
CID 108883686
1-[3-(2-chlorophenoxy)propyl]-3-(2,6-dimethylphenyl)urea
CID 108883611
1-[3-(2-chlorophenoxy)propyl]-3-(2-ethoxyphenyl)urea
CID 108883575
1-[2-(2-bromophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112971033

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(aminomethyl)phenyl]methyl]-3-[3-(2-chlorophenoxy)propyl]urea?
The IUPAC name of 1-[[3-(aminomethyl)phenyl]methyl]-3-[3-(2-chlorophenoxy)propyl]urea (CID 108883455) is 1-[[3-(aminomethyl)phenyl]methyl]-3-[3-(2-chlorophenoxy)propyl]urea.
What is the SMILES notation for 1-[[3-(aminomethyl)phenyl]methyl]-3-[3-(2-chlorophenoxy)propyl]urea?
The canonical SMILES for 1-[[3-(aminomethyl)phenyl]methyl]-3-[3-(2-chlorophenoxy)propyl]urea is NCc1cccc(CNC(=O)NCCCOc2ccccc2Cl)c1.
What is the InChIKey of 1-[[3-(aminomethyl)phenyl]methyl]-3-[3-(2-chlorophenoxy)propyl]urea?
The InChIKey is FCBWSXWGNPNDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c19-16-7-1-2-8-17(16)24-10-4-9-21-18(23)22-13-15-6-3-5-14(11-15)12-20/h1-3,5-8,11H,4,9-10,12-13,20H2,(H2,21,22,23).
What are the key properties of 1-[[3-(aminomethyl)phenyl]methyl]-3-[3-(2-chlorophenoxy)propyl]urea?
1-[[3-(aminomethyl)phenyl]methyl]-3-[3-(2-chlorophenoxy)propyl]urea has a molecular weight of 347.85 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(aminomethyl)phenyl]methyl]-3-[3-(2-chlorophenoxy)propyl]urea is sourced from PubChem (CID 108883455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).