(E)-N-(3-bromopropyl)-N-propan-2-ylbut-2-en-1-amine

C10H20BrN — CID 107897745

IUPAC(E)-N-(3-bromopropyl)-N-propan-2-ylbut-2-en-1-amine
SMILESC/C=C/CN(CCCBr)C(C)C
InChIInChI=1S/C10H20BrN/c1-4-5-8-12(10(2)3)9-6-7-11/h4-5,10H,6-9H2,1-3H3/b5-4+
InChIKeyZGKSTYGXVHOKSQ-SNAWJCMRSA-N
MW234.18 g/mol
LogP3.06
Rot. Bonds6

About (E)-N-(3-bromopropyl)-N-propan-2-ylbut-2-en-1-amine

(E)-N-(3-bromopropyl)-N-propan-2-ylbut-2-en-1-amine (PubChem CID 107897745) has the molecular formula C10H20BrN and a molecular weight of 234.18 g/mol. Its IUPAC name is (E)-N-(3-bromopropyl)-N-propan-2-ylbut-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-(3-bromopropyl)-N-propan-2-ylbut-2-en-1-amine
PubChem CID107897745
Molecular FormulaC10H20BrN
Molecular Weight234.18 g/mol
Exact Mass233.08
IUPAC Name(E)-N-(3-bromopropyl)-N-propan-2-ylbut-2-en-1-amine
SMILESC/C=C/CN(CCCBr)C(C)C
InChIInChI=1S/C10H20BrN/c1-4-5-8-12(10(2)3)9-6-7-11/h4-5,10H,6-9H2,1-3H3/b5-4+
InChIKeyZGKSTYGXVHOKSQ-SNAWJCMRSA-N
XLogP3.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-bromopropyl)-N-propan-2-ylbut-2-en-1-amine?
The IUPAC name of (E)-N-(3-bromopropyl)-N-propan-2-ylbut-2-en-1-amine (CID 107897745) is (E)-N-(3-bromopropyl)-N-propan-2-ylbut-2-en-1-amine.
What is the SMILES notation for (E)-N-(3-bromopropyl)-N-propan-2-ylbut-2-en-1-amine?
The canonical SMILES for (E)-N-(3-bromopropyl)-N-propan-2-ylbut-2-en-1-amine is C/C=C/CN(CCCBr)C(C)C.
What is the InChIKey of (E)-N-(3-bromopropyl)-N-propan-2-ylbut-2-en-1-amine?
The InChIKey is ZGKSTYGXVHOKSQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H20BrN/c1-4-5-8-12(10(2)3)9-6-7-11/h4-5,10H,6-9H2,1-3H3/b5-4+.
What are the key properties of (E)-N-(3-bromopropyl)-N-propan-2-ylbut-2-en-1-amine?
(E)-N-(3-bromopropyl)-N-propan-2-ylbut-2-en-1-amine has a molecular weight of 234.18 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-bromopropyl)-N-propan-2-ylbut-2-en-1-amine is sourced from PubChem (CID 107897745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).