1,3-bis[[3-(2-aminoethyl)phenyl]methyl]urea

C19H26N4O — CID 159960728

IUPAC1,3-bis[[3-(2-aminoethyl)phenyl]methyl]urea
SMILESNCCc1cccc(CNC(=O)NCc2cccc(CCN)c2)c1
InChIInChI=1S/C19H26N4O/c20-9-7-15-3-1-5-17(11-15)13-22-19(24)23-14-18-6-2-4-16(12-18)8-10-21/h1-6,11-12H,7-10,13-14,20-21H2,(H2,22,23,24)
InChIKeyODHFMPCMSOYNOV-UHFFFAOYSA-N
MW326.44 g/mol
LogP1.69
Rot. Bonds8

About 1,3-bis[[3-(2-aminoethyl)phenyl]methyl]urea

1,3-bis[[3-(2-aminoethyl)phenyl]methyl]urea (PubChem CID 159960728) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is 1,3-bis[[3-(2-aminoethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1,3-bis[[3-(2-aminoethyl)phenyl]methyl]urea
PubChem CID159960728
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name1,3-bis[[3-(2-aminoethyl)phenyl]methyl]urea
SMILESNCCc1cccc(CNC(=O)NCc2cccc(CCN)c2)c1
InChIInChI=1S/C19H26N4O/c20-9-7-15-3-1-5-17(11-15)13-22-19(24)23-14-18-6-2-4-16(12-18)8-10-21/h1-6,11-12H,7-10,13-14,20-21H2,(H2,22,23,24)
InChIKeyODHFMPCMSOYNOV-UHFFFAOYSA-N
XLogP1.69
TPSA93.17 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[3-(aminomethyl)phenyl]methyl]-3-[2-(3-chlorophenyl)ethyl]urea
CID 108901405
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CID 108899439
3-(2-aminoethyl)-N-benzylbenzamide
CID 62591363
1-[[3-(aminomethyl)phenyl]methyl]-3-(cyanomethyl)urea
CID 108864734
1-(3-aminopropyl)-3-[(3-hydroxyphenyl)methyl]urea
CID 117235452
2-[3-(2-aminoethyl)phenyl]acetic acid
CID 18403500
1-[3-(2-aminoethyl)phenyl]-3-[(2,6-dichlorophenyl)methyl]urea
CID 66941489
2-[3-(2-aminoethyl)phenyl]ethanol
CID 2749894
3-amino-N-[[3-(aminomethyl)phenyl]methyl]propanamide;dihydrochloride
CID 138011978
1-(2-aminoethyl)-3-[(3-methoxyphenyl)methyl]urea
CID 117235446
1-[[3-(aminomethyl)phenyl]methyl]-3-tert-butylurea
CID 43589459
2-[3-(aminomethyl)phenyl]ethanamine
CID 67482147

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[3-(2-aminoethyl)phenyl]methyl]urea?
The IUPAC name of 1,3-bis[[3-(2-aminoethyl)phenyl]methyl]urea (CID 159960728) is 1,3-bis[[3-(2-aminoethyl)phenyl]methyl]urea.
What is the SMILES notation for 1,3-bis[[3-(2-aminoethyl)phenyl]methyl]urea?
The canonical SMILES for 1,3-bis[[3-(2-aminoethyl)phenyl]methyl]urea is NCCc1cccc(CNC(=O)NCc2cccc(CCN)c2)c1.
What is the InChIKey of 1,3-bis[[3-(2-aminoethyl)phenyl]methyl]urea?
The InChIKey is ODHFMPCMSOYNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O/c20-9-7-15-3-1-5-17(11-15)13-22-19(24)23-14-18-6-2-4-16(12-18)8-10-21/h1-6,11-12H,7-10,13-14,20-21H2,(H2,22,23,24).
What are the key properties of 1,3-bis[[3-(2-aminoethyl)phenyl]methyl]urea?
1,3-bis[[3-(2-aminoethyl)phenyl]methyl]urea has a molecular weight of 326.44 g/mol, XLogP of 1.69, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[3-(2-aminoethyl)phenyl]methyl]urea is sourced from PubChem (CID 159960728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).