N-methyl-3-nitrosobutan-1-amine

C5H12N2O — CID 88885993

IUPACN-methyl-3-nitrosobutan-1-amine
SMILESCNCCC(C)N=O
InChIInChI=1S/C5H12N2O/c1-5(7-8)3-4-6-2/h5-6H,3-4H2,1-2H3
InChIKeyQZIJZPVBJPQJPW-UHFFFAOYSA-N
MW116.16 g/mol
LogP0.75
Rot. Bonds4

About N-methyl-3-nitrosobutan-1-amine

N-methyl-3-nitrosobutan-1-amine (PubChem CID 88885993) has the molecular formula C5H12N2O and a molecular weight of 116.16 g/mol. Its IUPAC name is N-methyl-3-nitrosobutan-1-amine.

Molecular Properties

Compound NameN-methyl-3-nitrosobutan-1-amine
PubChem CID88885993
Molecular FormulaC5H12N2O
Molecular Weight116.16 g/mol
Exact Mass116.09
IUPAC NameN-methyl-3-nitrosobutan-1-amine
SMILESCNCCC(C)N=O
InChIInChI=1S/C5H12N2O/c1-5(7-8)3-4-6-2/h5-6H,3-4H2,1-2H3
InChIKeyQZIJZPVBJPQJPW-UHFFFAOYSA-N
XLogP0.75
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dinitrosohexane
CID 54503397
(3R)-3-fluoro-N-methylbutan-1-amine
CID 126693109
ethane;3-fluoro-N-methylbutan-1-amine
CID 144771088
N,N',2-trimethylbutane-1,4-diamine
CID 118562812
4-(methylamino)butan-2-ol;hydrochloride
CID 135392389
N,3-dimethylpentan-1-amine;ethane
CID 142089517
2-nitroso-N-propan-2-ylpropan-1-amine
CID 22213580
3,3-diiodo-N-methylpropan-1-amine
CID 163912739
4-hydroxy-2-methyl-6-(methylamino)hexan-3-one
CID 88928528
3-N-butan-2-yl-1-N-methylpentane-1,3-diamine
CID 118478770
1-chloro-3-(methylamino)propane-1-sulfinic acid
CID 174281630
N,3,6-trimethylnonan-1-amine
CID 139316935

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-nitrosobutan-1-amine?
The IUPAC name of N-methyl-3-nitrosobutan-1-amine (CID 88885993) is N-methyl-3-nitrosobutan-1-amine.
What is the SMILES notation for N-methyl-3-nitrosobutan-1-amine?
The canonical SMILES for N-methyl-3-nitrosobutan-1-amine is CNCCC(C)N=O.
What is the InChIKey of N-methyl-3-nitrosobutan-1-amine?
The InChIKey is QZIJZPVBJPQJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O/c1-5(7-8)3-4-6-2/h5-6H,3-4H2,1-2H3.
What are the key properties of N-methyl-3-nitrosobutan-1-amine?
N-methyl-3-nitrosobutan-1-amine has a molecular weight of 116.16 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-nitrosobutan-1-amine is sourced from PubChem (CID 88885993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).