1-[methyl-(propan-2-ylamino)amino]butan-1-amine

C8H21N3 — CID 123347840

IUPAC1-[methyl-(propan-2-ylamino)amino]butan-1-amine
SMILESCCCC(N)N(C)NC(C)C
InChIInChI=1S/C8H21N3/c1-5-6-8(9)11(4)10-7(2)3/h7-8,10H,5-6,9H2,1-4H3
InChIKeyJXTAFNNVQCBZKH-UHFFFAOYSA-N
MW159.28 g/mol
LogP0.92
Rot. Bonds5

About 1-[methyl-(propan-2-ylamino)amino]butan-1-amine

1-[methyl-(propan-2-ylamino)amino]butan-1-amine (PubChem CID 123347840) has the molecular formula C8H21N3 and a molecular weight of 159.28 g/mol. Its IUPAC name is 1-[methyl-(propan-2-ylamino)amino]butan-1-amine.

Molecular Properties

Compound Name1-[methyl-(propan-2-ylamino)amino]butan-1-amine
PubChem CID123347840
Molecular FormulaC8H21N3
Molecular Weight159.28 g/mol
Exact Mass159.17
IUPAC Name1-[methyl-(propan-2-ylamino)amino]butan-1-amine
SMILESCCCC(N)N(C)NC(C)C
InChIInChI=1S/C8H21N3/c1-5-6-8(9)11(4)10-7(2)3/h7-8,10H,5-6,9H2,1-4H3
InChIKeyJXTAFNNVQCBZKH-UHFFFAOYSA-N
XLogP0.92
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.28
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[methyl-(propan-2-ylamino)amino]butan-1-amine?
The IUPAC name of 1-[methyl-(propan-2-ylamino)amino]butan-1-amine (CID 123347840) is 1-[methyl-(propan-2-ylamino)amino]butan-1-amine.
What is the SMILES notation for 1-[methyl-(propan-2-ylamino)amino]butan-1-amine?
The canonical SMILES for 1-[methyl-(propan-2-ylamino)amino]butan-1-amine is CCCC(N)N(C)NC(C)C.
What is the InChIKey of 1-[methyl-(propan-2-ylamino)amino]butan-1-amine?
The InChIKey is JXTAFNNVQCBZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H21N3/c1-5-6-8(9)11(4)10-7(2)3/h7-8,10H,5-6,9H2,1-4H3.
What are the key properties of 1-[methyl-(propan-2-ylamino)amino]butan-1-amine?
1-[methyl-(propan-2-ylamino)amino]butan-1-amine has a molecular weight of 159.28 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-(propan-2-ylamino)amino]butan-1-amine is sourced from PubChem (CID 123347840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).