1-(2-amino-2,5-dimethylhexan-3-yl)-3-(2-aminopropan-2-yl)urea

C12H28N4O — CID 123336005

IUPAC1-(2-amino-2,5-dimethylhexan-3-yl)-3-(2-aminopropan-2-yl)urea
SMILESCC(C)CC(NC(=O)NC(C)(C)N)C(C)(C)N
InChIInChI=1S/C12H28N4O/c1-8(2)7-9(11(3,4)13)15-10(17)16-12(5,6)14/h8-9H,7,13-14H2,1-6H3,(H2,15,16,17)
InChIKeyAEKFDBCOPANSFL-UHFFFAOYSA-N
MW244.38 g/mol
LogP1.13
Rot. Bonds5

About 1-(2-amino-2,5-dimethylhexan-3-yl)-3-(2-aminopropan-2-yl)urea

1-(2-amino-2,5-dimethylhexan-3-yl)-3-(2-aminopropan-2-yl)urea (PubChem CID 123336005) has the molecular formula C12H28N4O and a molecular weight of 244.38 g/mol. Its IUPAC name is 1-(2-amino-2,5-dimethylhexan-3-yl)-3-(2-aminopropan-2-yl)urea.

Molecular Properties

Compound Name1-(2-amino-2,5-dimethylhexan-3-yl)-3-(2-aminopropan-2-yl)urea
PubChem CID123336005
Molecular FormulaC12H28N4O
Molecular Weight244.38 g/mol
Exact Mass244.23
IUPAC Name1-(2-amino-2,5-dimethylhexan-3-yl)-3-(2-aminopropan-2-yl)urea
SMILESCC(C)CC(NC(=O)NC(C)(C)N)C(C)(C)N
InChIInChI=1S/C12H28N4O/c1-8(2)7-9(11(3,4)13)15-10(17)16-12(5,6)14/h8-9H,7,13-14H2,1-6H3,(H2,15,16,17)
InChIKeyAEKFDBCOPANSFL-UHFFFAOYSA-N
XLogP1.13
TPSA93.17 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(2,2,5-trimethylhexan-3-yl)carbamoyl fluoride
CID 171608792
(2R)-2-[(2-amino-2-methylpropanoyl)amino]-4-methylpentanoic acid
CID 78975690
N-(1-amino-4-methylpentan-2-yl)-2-tert-butylsulfanylacetamide
CID 63888731
methyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-4-methylpentanoate
CID 103954730
methyl (2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoate
CID 22872263
methyl 2-(3,3-dimethylbutanoylamino)-4-methylpentanoate
CID 19957218
N-(1-amino-4-methylpentan-2-yl)-3,3-dimethylbutanamide;hydrochloride
CID 119585818
2-[[3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylbutanoic acid
CID 79798556
(2S)-2-[(6-amino-4,4-dimethylhexanoyl)amino]-4-methylpentanoic acid
CID 79005179
(2R)-2-amino-N-(3-ethylpentan-3-yl)-4-methylpentanamide
CID 104903603
(2R)-2-amino-3,3-dimethyl-N-(4-methylpentan-2-yl)butanamide
CID 103928461
3-(tert-butylcarbamoylamino)butanamide
CID 115695141

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-2,5-dimethylhexan-3-yl)-3-(2-aminopropan-2-yl)urea?
The IUPAC name of 1-(2-amino-2,5-dimethylhexan-3-yl)-3-(2-aminopropan-2-yl)urea (CID 123336005) is 1-(2-amino-2,5-dimethylhexan-3-yl)-3-(2-aminopropan-2-yl)urea.
What is the SMILES notation for 1-(2-amino-2,5-dimethylhexan-3-yl)-3-(2-aminopropan-2-yl)urea?
The canonical SMILES for 1-(2-amino-2,5-dimethylhexan-3-yl)-3-(2-aminopropan-2-yl)urea is CC(C)CC(NC(=O)NC(C)(C)N)C(C)(C)N.
What is the InChIKey of 1-(2-amino-2,5-dimethylhexan-3-yl)-3-(2-aminopropan-2-yl)urea?
The InChIKey is AEKFDBCOPANSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N4O/c1-8(2)7-9(11(3,4)13)15-10(17)16-12(5,6)14/h8-9H,7,13-14H2,1-6H3,(H2,15,16,17).
What are the key properties of 1-(2-amino-2,5-dimethylhexan-3-yl)-3-(2-aminopropan-2-yl)urea?
1-(2-amino-2,5-dimethylhexan-3-yl)-3-(2-aminopropan-2-yl)urea has a molecular weight of 244.38 g/mol, XLogP of 1.13, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-2,5-dimethylhexan-3-yl)-3-(2-aminopropan-2-yl)urea is sourced from PubChem (CID 123336005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).