3-(1-aminohexan-2-yl)-1,1-dimethylurea

C9H21N3O — CID 80697976

IUPAC3-(1-aminohexan-2-yl)-1,1-dimethylurea
SMILESCCCCC(CN)NC(=O)N(C)C
InChIInChI=1S/C9H21N3O/c1-4-5-6-8(7-10)11-9(13)12(2)3/h8H,4-7,10H2,1-3H3,(H,11,13)
InChIKeyOXDVVUVXTQNNEX-UHFFFAOYSA-N
MW187.29 g/mol
LogP0.78
Rot. Bonds5

About 3-(1-aminohexan-2-yl)-1,1-dimethylurea

3-(1-aminohexan-2-yl)-1,1-dimethylurea (PubChem CID 80697976) has the molecular formula C9H21N3O and a molecular weight of 187.29 g/mol. Its IUPAC name is 3-(1-aminohexan-2-yl)-1,1-dimethylurea.

Molecular Properties

Compound Name3-(1-aminohexan-2-yl)-1,1-dimethylurea
PubChem CID80697976
Molecular FormulaC9H21N3O
Molecular Weight187.29 g/mol
Exact Mass187.17
IUPAC Name3-(1-aminohexan-2-yl)-1,1-dimethylurea
SMILESCCCCC(CN)NC(=O)N(C)C
InChIInChI=1S/C9H21N3O/c1-4-5-6-8(7-10)11-9(13)12(2)3/h8H,4-7,10H2,1-3H3,(H,11,13)
InChIKeyOXDVVUVXTQNNEX-UHFFFAOYSA-N
XLogP0.78
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1-aminopentan-2-yl)-1,1-dimethylurea
CID 79154615
N-[(2S)-1-aminohexan-2-yl]-2,3-dimethylbutanamide
CID 171627931
N-(1-aminohexan-2-yl)-3-methylpentanamide
CID 114875681
2-amino-N-(1-aminohexan-2-yl)-2-methylpentanamide
CID 122080967
N-(1-aminohexan-2-yl)-2-butylsulfanylpropanamide
CID 119666195
N-(1-aminohexan-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112603533
2-[2-(1-aminohexan-2-ylamino)-2-oxoethyl]sulfanylacetamide;hydrochloride
CID 119668001
N-(1-aminohexan-2-yl)-3-propoxypropanamide
CID 80697621
N-(1-aminohexan-2-yl)cyclohexanecarboxamide
CID 80697500
N'-(1-aminohexan-2-yl)-N-ethylpentanediamide;hydrochloride
CID 119668224
N-(1-aminohexan-2-yl)-3-methoxy-3-methylbutanamide
CID 103021601
N-(1-aminohexan-2-yl)-2,2,4-trimethylpentanamide;hydrochloride
CID 119666304

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminohexan-2-yl)-1,1-dimethylurea?
The IUPAC name of 3-(1-aminohexan-2-yl)-1,1-dimethylurea (CID 80697976) is 3-(1-aminohexan-2-yl)-1,1-dimethylurea.
What is the SMILES notation for 3-(1-aminohexan-2-yl)-1,1-dimethylurea?
The canonical SMILES for 3-(1-aminohexan-2-yl)-1,1-dimethylurea is CCCCC(CN)NC(=O)N(C)C.
What is the InChIKey of 3-(1-aminohexan-2-yl)-1,1-dimethylurea?
The InChIKey is OXDVVUVXTQNNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O/c1-4-5-6-8(7-10)11-9(13)12(2)3/h8H,4-7,10H2,1-3H3,(H,11,13).
What are the key properties of 3-(1-aminohexan-2-yl)-1,1-dimethylurea?
3-(1-aminohexan-2-yl)-1,1-dimethylurea has a molecular weight of 187.29 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminohexan-2-yl)-1,1-dimethylurea is sourced from PubChem (CID 80697976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).