N-(4-amino-4-iminobutyl)-2-methylpropanamide

C8H17N3O — CID 159846506

IUPACN-(4-amino-4-iminobutyl)-2-methylpropanamide
SMILES[H]/N=C(\N)CCCNC(=O)C(C)C
InChIInChI=1S/C8H17N3O/c1-6(2)8(12)11-5-3-4-7(9)10/h6H,3-5H2,1-2H3,(H3,9,10)(H,11,12)
InChIKeyZTCPFFYXUYKEBL-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.47
Rot. Bonds5

About N-(4-amino-4-iminobutyl)-2-methylpropanamide

N-(4-amino-4-iminobutyl)-2-methylpropanamide (PubChem CID 159846506) has the molecular formula C8H17N3O and a molecular weight of 171.24 g/mol. Its IUPAC name is N-(4-amino-4-iminobutyl)-2-methylpropanamide.

Molecular Properties

Compound NameN-(4-amino-4-iminobutyl)-2-methylpropanamide
PubChem CID159846506
Molecular FormulaC8H17N3O
Molecular Weight171.24 g/mol
Exact Mass171.14
IUPAC NameN-(4-amino-4-iminobutyl)-2-methylpropanamide
SMILES[H]/N=C(\N)CCCNC(=O)C(C)C
InChIInChI=1S/C8H17N3O/c1-6(2)8(12)11-5-3-4-7(9)10/h6H,3-5H2,1-2H3,(H3,9,10)(H,11,12)
InChIKeyZTCPFFYXUYKEBL-UHFFFAOYSA-N
XLogP0.47
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-amino-7-methyl-6-oxooctanimidamide
CID 159228449
methyl 7-amino-7-imino-2-methylheptanoate
CID 58186401
N-(3-aminopropyl)-2-methylpropanamide;hydrochloride
CID 71757297
2-methyl-N-(4-oxo-5-propan-2-yloxypentyl)propanamide
CID 161489281
acetic acid;tert-butyl N-(5-amino-5-iminopentyl)carbamate
CID 167720461
N-(7-aminoheptyl)-2-methylpropanamide
CID 89281092
2-methyl-N-[4-(methylamino)butyl]propanamide
CID 134337431
2-methyl-N-(9-methyl-8-oxodecyl)propanamide
CID 167573684
methyl 2,7-diamino-7-iminoheptanoate
CID 58214559
5-amino-6-oxoheptanimidamide
CID 58534097
N-(4-iodobutyl)-2-methylpropanamide
CID 106846400
8-amino-8-iminooctanoic acid
CID 139654610

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-iminobutyl)-2-methylpropanamide?
The IUPAC name of N-(4-amino-4-iminobutyl)-2-methylpropanamide (CID 159846506) is N-(4-amino-4-iminobutyl)-2-methylpropanamide.
What is the SMILES notation for N-(4-amino-4-iminobutyl)-2-methylpropanamide?
The canonical SMILES for N-(4-amino-4-iminobutyl)-2-methylpropanamide is [H]/N=C(\N)CCCNC(=O)C(C)C.
What is the InChIKey of N-(4-amino-4-iminobutyl)-2-methylpropanamide?
The InChIKey is ZTCPFFYXUYKEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O/c1-6(2)8(12)11-5-3-4-7(9)10/h6H,3-5H2,1-2H3,(H3,9,10)(H,11,12).
What are the key properties of N-(4-amino-4-iminobutyl)-2-methylpropanamide?
N-(4-amino-4-iminobutyl)-2-methylpropanamide has a molecular weight of 171.24 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-iminobutyl)-2-methylpropanamide is sourced from PubChem (CID 159846506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).