methyl-penta-1,4-dien-3-yl-propylazanium chloride

C9H18ClN — CID 177256401

IUPACmethyl-penta-1,4-dien-3-yl-propylazanium chloride
SMILESC=CC(C=C)[NH+](C)CCC.[Cl-]
InChIInChI=1S/C9H17N.ClH/c1-5-8-10(4)9(6-2)7-3;/h6-7,9H,2-3,5,8H2,1,4H3;1H
InChIKeyQEKMSEHFCUDVSJ-UHFFFAOYSA-N
MW175.70 g/mol
LogP-2.34
Rot. Bonds5

About methyl-penta-1,4-dien-3-yl-propylazanium chloride

methyl-penta-1,4-dien-3-yl-propylazanium chloride (PubChem CID 177256401) has the molecular formula C9H18ClN and a molecular weight of 175.70 g/mol. Its IUPAC name is methyl-penta-1,4-dien-3-yl-propylazanium chloride.

Molecular Properties

Compound Namemethyl-penta-1,4-dien-3-yl-propylazanium chloride
PubChem CID177256401
Molecular FormulaC9H18ClN
Molecular Weight175.70 g/mol
Exact Mass175.11
IUPAC Namemethyl-penta-1,4-dien-3-yl-propylazanium chloride
SMILESC=CC(C=C)[NH+](C)CCC.[Cl-]
InChIInChI=1S/C9H17N.ClH/c1-5-8-10(4)9(6-2)7-3;/h6-7,9H,2-3,5,8H2,1,4H3;1H
InChIKeyQEKMSEHFCUDVSJ-UHFFFAOYSA-N
XLogP-2.34
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.70
LogP ≤ 5-2.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(But-3-en-2-yl)(methyl)amine hydrochloride
CID 75525004
Allyl-(1-methyl-pent-4-enyl)-amine
CID 11788335
2-Propylamino-5-hexene
CID 12541939
N-ethylbut-3-en-2-amine
CID 18545678
Isopropylpent-4-enylamine
CID 551578
(But-3-en-1-yl)(propan-2-yl)amine
CID 21017216
N-but-3-enylhex-5-en-2-amine
CID 11332577
N-(3-fluoropropyl)pent-4-en-2-amine
CID 116040349
N-(3-fluoropropyl)but-3-en-2-amine
CID 116146120
N-butylhex-5-en-2-amine
CID 11008161
N-but-3-enylhex-5-en-3-amine
CID 3781282
N-propylbut-3-en-1-amine;hydrochloride
CID 12397188

Frequently Asked Questions

What is the IUPAC name of methyl-penta-1,4-dien-3-yl-propylazanium chloride?
The IUPAC name of methyl-penta-1,4-dien-3-yl-propylazanium chloride (CID 177256401) is methyl-penta-1,4-dien-3-yl-propylazanium chloride.
What is the SMILES notation for methyl-penta-1,4-dien-3-yl-propylazanium chloride?
The canonical SMILES for methyl-penta-1,4-dien-3-yl-propylazanium chloride is C=CC(C=C)[NH+](C)CCC.[Cl-].
What is the InChIKey of methyl-penta-1,4-dien-3-yl-propylazanium chloride?
The InChIKey is QEKMSEHFCUDVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N.ClH/c1-5-8-10(4)9(6-2)7-3;/h6-7,9H,2-3,5,8H2,1,4H3;1H.
What are the key properties of methyl-penta-1,4-dien-3-yl-propylazanium chloride?
methyl-penta-1,4-dien-3-yl-propylazanium chloride has a molecular weight of 175.70 g/mol, XLogP of -2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-penta-1,4-dien-3-yl-propylazanium chloride is sourced from PubChem (CID 177256401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).