1-[4-(dimethylamino)butan-2-yl]-1-methylurea;molecular hydrogen

C8H21N3O — CID 145235896

IUPAC1-[4-(dimethylamino)butan-2-yl]-1-methylurea;molecular hydrogen
SMILESCC(CCN(C)C)N(C)C(N)=O.[H][H]
InChIInChI=1S/C8H19N3O.H2/c1-7(5-6-10(2)3)11(4)8(9)12;/h7H,5-6H2,1-4H3,(H2,9,12);1H
InChIKeySTNOPWVPVZDJNA-UHFFFAOYSA-N
MW175.28 g/mol
LogP0.58
Rot. Bonds4

About 1-[4-(dimethylamino)butan-2-yl]-1-methylurea;molecular hydrogen

1-[4-(dimethylamino)butan-2-yl]-1-methylurea;molecular hydrogen (PubChem CID 145235896) has the molecular formula C8H21N3O and a molecular weight of 175.28 g/mol. Its IUPAC name is 1-[4-(dimethylamino)butan-2-yl]-1-methylurea;molecular hydrogen.

Molecular Properties

Compound Name1-[4-(dimethylamino)butan-2-yl]-1-methylurea;molecular hydrogen
PubChem CID145235896
Molecular FormulaC8H21N3O
Molecular Weight175.28 g/mol
Exact Mass175.17
IUPAC Name1-[4-(dimethylamino)butan-2-yl]-1-methylurea;molecular hydrogen
SMILESCC(CCN(C)C)N(C)C(N)=O.[H][H]
InChIInChI=1S/C8H19N3O.H2/c1-7(5-6-10(2)3)11(4)8(9)12;/h7H,5-6H2,1-4H3,(H2,9,12);1H
InChIKeySTNOPWVPVZDJNA-UHFFFAOYSA-N
XLogP0.58
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(dimethylamino)-2-methylbutanamide;hydrochloride
CID 143130107
1-[4-(dimethylamino)butan-2-yl-methylamino]ethanol
CID 143803190
(4S)-4-amino-6-(dimethylamino)-2-methylhexan-3-one
CID 88918874
4-amino-6-(dimethylamino)-2-methylhexan-3-one
CID 88964321
3-N,3-N-diethyl-1-N,1-N-dimethylbutane-1,3-diamine
CID 91045887
4-carbamoyl-3-[2-(dimethylamino)ethyl]-2-methylidenepent-4-enoic acid
CID 57017729
1-(2-aminopropyl)-1-[2-(dimethylamino)ethyl]urea
CID 82404869
propane;N,N,3-trimethylbutan-1-amine
CID 144828505
1-(1-aminobutan-2-yl)-1-methylurea
CID 82502509
(2S)-2-[carbamoyl(methyl)amino]propanoic acid
CID 94520574
2-amino-N-[4-(dimethylamino)butan-2-yl]-2-ethylbutanamide
CID 79813844
(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-4-(dimethylamino)butanoyl]-methylamino]-3-methylbutanamide
CID 118028464

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)butan-2-yl]-1-methylurea;molecular hydrogen?
The IUPAC name of 1-[4-(dimethylamino)butan-2-yl]-1-methylurea;molecular hydrogen (CID 145235896) is 1-[4-(dimethylamino)butan-2-yl]-1-methylurea;molecular hydrogen.
What is the SMILES notation for 1-[4-(dimethylamino)butan-2-yl]-1-methylurea;molecular hydrogen?
The canonical SMILES for 1-[4-(dimethylamino)butan-2-yl]-1-methylurea;molecular hydrogen is CC(CCN(C)C)N(C)C(N)=O.[H][H].
What is the InChIKey of 1-[4-(dimethylamino)butan-2-yl]-1-methylurea;molecular hydrogen?
The InChIKey is STNOPWVPVZDJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3O.H2/c1-7(5-6-10(2)3)11(4)8(9)12;/h7H,5-6H2,1-4H3,(H2,9,12);1H.
What are the key properties of 1-[4-(dimethylamino)butan-2-yl]-1-methylurea;molecular hydrogen?
1-[4-(dimethylamino)butan-2-yl]-1-methylurea;molecular hydrogen has a molecular weight of 175.28 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)butan-2-yl]-1-methylurea;molecular hydrogen is sourced from PubChem (CID 145235896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).