(3-bromo-1-phenylpropyl)urea

C10H13BrN2O — CID 118035528

IUPAC(3-bromo-1-phenylpropyl)urea
SMILESNC(=O)NC(CCBr)c1ccccc1
InChIInChI=1S/C10H13BrN2O/c11-7-6-9(13-10(12)14)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H3,12,13,14)
InChIKeyCBJWKGJGVZEUCD-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.18
Rot. Bonds4

About (3-bromo-1-phenylpropyl)urea

(3-bromo-1-phenylpropyl)urea (PubChem CID 118035528) has the molecular formula C10H13BrN2O and a molecular weight of 257.13 g/mol. Its IUPAC name is (3-bromo-1-phenylpropyl)urea.

Molecular Properties

Compound Name(3-bromo-1-phenylpropyl)urea
PubChem CID118035528
Molecular FormulaC10H13BrN2O
Molecular Weight257.13 g/mol
Exact Mass256.02
IUPAC Name(3-bromo-1-phenylpropyl)urea
SMILESNC(=O)NC(CCBr)c1ccccc1
InChIInChI=1S/C10H13BrN2O/c11-7-6-9(13-10(12)14)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H3,12,13,14)
InChIKeyCBJWKGJGVZEUCD-UHFFFAOYSA-N
XLogP2.18
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-phenylbutylurea
CID 2852079
1,2-diphenylethylurea
CID 2853470
[3-(1,3-dioxol-2-yl)-1-phenylpropyl]urea
CID 57231840
(4-amino-1-phenylbutyl)carbamic acid
CID 121416370
(5-amino-1-phenylpentyl)carbamic acid
CID 121416369
(3R)-3-(carbamoylamino)-N-methyl-3-phenyl-N-[(1R)-1-phenylethyl]propanamide
CID 41327189
(2-azido-1-phenylethyl)urea
CID 121416559
[(1R)-2-bromo-1-phenylethyl]carbamic acid
CID 146309654
(2-amino-1-phenylethyl)carbamic acid
CID 66600321
4-[(2-aminoacetyl)amino]-4-phenylbutanoic acid
CID 61161871
[(1S)-3-hydroxy-1-phenylpropyl]carbamothioic S-acid
CID 142183585
[(1R,2S)-2-hydroxy-1,2-diphenylethyl]urea
CID 11097193

Frequently Asked Questions

What is the IUPAC name of (3-bromo-1-phenylpropyl)urea?
The IUPAC name of (3-bromo-1-phenylpropyl)urea (CID 118035528) is (3-bromo-1-phenylpropyl)urea.
What is the SMILES notation for (3-bromo-1-phenylpropyl)urea?
The canonical SMILES for (3-bromo-1-phenylpropyl)urea is NC(=O)NC(CCBr)c1ccccc1.
What is the InChIKey of (3-bromo-1-phenylpropyl)urea?
The InChIKey is CBJWKGJGVZEUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O/c11-7-6-9(13-10(12)14)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H3,12,13,14).
What are the key properties of (3-bromo-1-phenylpropyl)urea?
(3-bromo-1-phenylpropyl)urea has a molecular weight of 257.13 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-1-phenylpropyl)urea is sourced from PubChem (CID 118035528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).