1-[3-(2-aminopropan-2-yl)tridecyl]-3-ethylurea;hydrobromide

C19H42BrN3O — CID 173449980

IUPAC1-[3-(2-aminopropan-2-yl)tridecyl]-3-ethylurea;hydrobromide
SMILESBr.CCCCCCCCCCC(CCNC(=O)NCC)C(C)(C)N
InChIInChI=1S/C19H41N3O.BrH/c1-5-7-8-9-10-11-12-13-14-17(19(3,4)20)15-16-22-18(23)21-6-2;/h17H,5-16,20H2,1-4H3,(H2,21,22,23);1H
InChIKeyYTZCDXZRTDDLBA-UHFFFAOYSA-N
MW408.47 g/mol
LogP5.16
Rot. Bonds14

About 1-[3-(2-aminopropan-2-yl)tridecyl]-3-ethylurea;hydrobromide

1-[3-(2-aminopropan-2-yl)tridecyl]-3-ethylurea;hydrobromide (PubChem CID 173449980) has the molecular formula C19H42BrN3O and a molecular weight of 408.47 g/mol. Its IUPAC name is 1-[3-(2-aminopropan-2-yl)tridecyl]-3-ethylurea;hydrobromide.

Molecular Properties

Compound Name1-[3-(2-aminopropan-2-yl)tridecyl]-3-ethylurea;hydrobromide
PubChem CID173449980
Molecular FormulaC19H42BrN3O
Molecular Weight408.47 g/mol
Exact Mass407.25
IUPAC Name1-[3-(2-aminopropan-2-yl)tridecyl]-3-ethylurea;hydrobromide
SMILESBr.CCCCCCCCCCC(CCNC(=O)NCC)C(C)(C)N
InChIInChI=1S/C19H41N3O.BrH/c1-5-7-8-9-10-11-12-13-14-17(19(3,4)20)15-16-22-18(23)21-6-2;/h17H,5-16,20H2,1-4H3,(H2,21,22,23);1H
InChIKeyYTZCDXZRTDDLBA-UHFFFAOYSA-N
XLogP5.16
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.47
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-aminopropan-2-yl)tridecyl]-3-ethylurea;hydrobromide?
The IUPAC name of 1-[3-(2-aminopropan-2-yl)tridecyl]-3-ethylurea;hydrobromide (CID 173449980) is 1-[3-(2-aminopropan-2-yl)tridecyl]-3-ethylurea;hydrobromide.
What is the SMILES notation for 1-[3-(2-aminopropan-2-yl)tridecyl]-3-ethylurea;hydrobromide?
The canonical SMILES for 1-[3-(2-aminopropan-2-yl)tridecyl]-3-ethylurea;hydrobromide is Br.CCCCCCCCCCC(CCNC(=O)NCC)C(C)(C)N.
What is the InChIKey of 1-[3-(2-aminopropan-2-yl)tridecyl]-3-ethylurea;hydrobromide?
The InChIKey is YTZCDXZRTDDLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41N3O.BrH/c1-5-7-8-9-10-11-12-13-14-17(19(3,4)20)15-16-22-18(23)21-6-2;/h17H,5-16,20H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-[3-(2-aminopropan-2-yl)tridecyl]-3-ethylurea;hydrobromide?
1-[3-(2-aminopropan-2-yl)tridecyl]-3-ethylurea;hydrobromide has a molecular weight of 408.47 g/mol, XLogP of 5.16, 14 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-aminopropan-2-yl)tridecyl]-3-ethylurea;hydrobromide is sourced from PubChem (CID 173449980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).