N-butyl-3-methylbut-2-en-1-amine

C9H19N — CID 13356749

IUPACN-butyl-3-methylbut-2-en-1-amine
SMILESCCCCNCC=C(C)C
InChIInChI=1S/C9H19N/c1-4-5-7-10-8-6-9(2)3/h6,10H,4-5,7-8H2,1-3H3
InChIKeyBBHCCPCIXMEZGI-UHFFFAOYSA-N
MW141.26 g/mol
LogP2.34
Rot. Bonds5

About N-butyl-3-methylbut-2-en-1-amine

N-butyl-3-methylbut-2-en-1-amine (PubChem CID 13356749) has the molecular formula C9H19N and a molecular weight of 141.26 g/mol. Its IUPAC name is N-butyl-3-methylbut-2-en-1-amine.

Molecular Properties

Compound NameN-butyl-3-methylbut-2-en-1-amine
PubChem CID13356749
Molecular FormulaC9H19N
Molecular Weight141.26 g/mol
Exact Mass141.15
IUPAC NameN-butyl-3-methylbut-2-en-1-amine
SMILESCCCCNCC=C(C)C
InChIInChI=1S/C9H19N/c1-4-5-7-10-8-6-9(2)3/h6,10H,4-5,7-8H2,1-3H3
InChIKeyBBHCCPCIXMEZGI-UHFFFAOYSA-N
XLogP2.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.26
LogP ≤ 52.34
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-butyl-3-methylbut-2-en-1-amine?
The IUPAC name of N-butyl-3-methylbut-2-en-1-amine (CID 13356749) is N-butyl-3-methylbut-2-en-1-amine.
What is the SMILES notation for N-butyl-3-methylbut-2-en-1-amine?
The canonical SMILES for N-butyl-3-methylbut-2-en-1-amine is CCCCNCC=C(C)C.
What is the InChIKey of N-butyl-3-methylbut-2-en-1-amine?
The InChIKey is BBHCCPCIXMEZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N/c1-4-5-7-10-8-6-9(2)3/h6,10H,4-5,7-8H2,1-3H3.
What are the key properties of N-butyl-3-methylbut-2-en-1-amine?
N-butyl-3-methylbut-2-en-1-amine has a molecular weight of 141.26 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-methylbut-2-en-1-amine is sourced from PubChem (CID 13356749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).