N-propan-2-ylbut-3-en-1-amine

C7H15N — CID 21017216

IUPACN-propan-2-ylbut-3-en-1-amine
SMILESC=CCCNC(C)C
InChIInChI=1S/C7H15N/c1-4-5-6-8-7(2)3/h4,7-8H,1,5-6H2,2-3H3
InChIKeyBDZOFQFADBDZEP-UHFFFAOYSA-N
MW113.20 g/mol
LogP1.56
Rot. Bonds4

About N-propan-2-ylbut-3-en-1-amine

N-propan-2-ylbut-3-en-1-amine (PubChem CID 21017216) has the molecular formula C7H15N and a molecular weight of 113.20 g/mol. Its IUPAC name is N-propan-2-ylbut-3-en-1-amine.

Molecular Properties

Compound NameN-propan-2-ylbut-3-en-1-amine
PubChem CID21017216
Molecular FormulaC7H15N
Molecular Weight113.20 g/mol
Exact Mass113.12
IUPAC NameN-propan-2-ylbut-3-en-1-amine
SMILESC=CCCNC(C)C
InChIInChI=1S/C7H15N/c1-4-5-6-8-7(2)3/h4,7-8H,1,5-6H2,2-3H3
InChIKeyBDZOFQFADBDZEP-UHFFFAOYSA-N
XLogP1.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.20
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-ylbut-3-en-1-amine?
The IUPAC name of N-propan-2-ylbut-3-en-1-amine (CID 21017216) is N-propan-2-ylbut-3-en-1-amine.
What is the SMILES notation for N-propan-2-ylbut-3-en-1-amine?
The canonical SMILES for N-propan-2-ylbut-3-en-1-amine is C=CCCNC(C)C.
What is the InChIKey of N-propan-2-ylbut-3-en-1-amine?
The InChIKey is BDZOFQFADBDZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N/c1-4-5-6-8-7(2)3/h4,7-8H,1,5-6H2,2-3H3.
What are the key properties of N-propan-2-ylbut-3-en-1-amine?
N-propan-2-ylbut-3-en-1-amine has a molecular weight of 113.20 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-ylbut-3-en-1-amine is sourced from PubChem (CID 21017216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).