N-[(E)-4-chlorobut-2-enyl]-3-methylbut-2-en-1-amine

C9H16ClN — CID 106188446

IUPACN-[(E)-4-chlorobut-2-enyl]-3-methylbut-2-en-1-amine
SMILESCC(C)=CCNC/C=C/CCl
InChIInChI=1S/C9H16ClN/c1-9(2)5-8-11-7-4-3-6-10/h3-5,11H,6-8H2,1-2H3/b4-3+
InChIKeyZRZRYIDLWXOCCA-ONEGZZNKSA-N
MW173.69 g/mol
LogP2.34
Rot. Bonds5

About N-[(E)-4-chlorobut-2-enyl]-3-methylbut-2-en-1-amine

N-[(E)-4-chlorobut-2-enyl]-3-methylbut-2-en-1-amine (PubChem CID 106188446) has the molecular formula C9H16ClN and a molecular weight of 173.69 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-3-methylbut-2-en-1-amine.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-3-methylbut-2-en-1-amine
PubChem CID106188446
Molecular FormulaC9H16ClN
Molecular Weight173.69 g/mol
Exact Mass173.10
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-3-methylbut-2-en-1-amine
SMILESCC(C)=CCNC/C=C/CCl
InChIInChI=1S/C9H16ClN/c1-9(2)5-8-11-7-4-3-6-10/h3-5,11H,6-8H2,1-2H3/b4-3+
InChIKeyZRZRYIDLWXOCCA-ONEGZZNKSA-N
XLogP2.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.69
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(3-methylbut-2-enylamino)but-2-enoic acid
CID 106190508
3-methyl-N-[(E)-3-phenylprop-2-enyl]but-2-en-1-amine
CID 103527857
3-[[(E)-4-chlorobut-2-enyl]amino]-2,2-dimethylpropan-1-ol
CID 115359755
methyl 2-[[(E)-4-chlorobut-2-enyl]amino]acetate
CID 81430665
(Z)-2-methyl-4-(3-methylbut-2-enylamino)but-2-enoic acid
CID 106190572
3-methyl-N-propylbut-2-en-1-amine
CID 55206819
2-[[(E)-4-chlorobut-2-enyl]amino]-N-ethylacetamide
CID 81429794
N,3-dimethylbut-2-en-1-amine
CID 12688299
N'-(3-methylbut-2-enyl)ethane-1,2-diamine
CID 107899865
methyl 3-[[(E)-4-chlorobut-2-enyl]amino]propanoate
CID 81429930
N-(2-ethylsulfonylethyl)-3-methylbut-2-en-1-amine
CID 106547093
N,3-dimethylbut-2-en-1-amine;hydrochloride
CID 155386233

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-chlorobut-2-enyl]-3-methylbut-2-en-1-amine?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-3-methylbut-2-en-1-amine (CID 106188446) is N-[(E)-4-chlorobut-2-enyl]-3-methylbut-2-en-1-amine.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-3-methylbut-2-en-1-amine?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-3-methylbut-2-en-1-amine is CC(C)=CCNC/C=C/CCl.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-3-methylbut-2-en-1-amine?
The InChIKey is ZRZRYIDLWXOCCA-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H16ClN/c1-9(2)5-8-11-7-4-3-6-10/h3-5,11H,6-8H2,1-2H3/b4-3+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-3-methylbut-2-en-1-amine?
N-[(E)-4-chlorobut-2-enyl]-3-methylbut-2-en-1-amine has a molecular weight of 173.69 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-[(E)-4-chlorobut-2-enyl]-3-methylbut-2-en-1-amine is sourced from PubChem (CID 106188446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).