(E)-N-(2-chloro-3-methoxypropyl)-N-methylbut-2-en-1-amine

C9H18ClNO — CID 107897678

IUPAC(E)-N-(2-chloro-3-methoxypropyl)-N-methylbut-2-en-1-amine
SMILESC/C=C/CN(C)CC(Cl)COC
InChIInChI=1S/C9H18ClNO/c1-4-5-6-11(2)7-9(10)8-12-3/h4-5,9H,6-8H2,1-3H3/b5-4+
InChIKeyGCSAFMJQIWYICS-SNAWJCMRSA-N
MW191.70 g/mol
LogP1.75
Rot. Bonds6

About (E)-N-(2-chloro-3-methoxypropyl)-N-methylbut-2-en-1-amine

(E)-N-(2-chloro-3-methoxypropyl)-N-methylbut-2-en-1-amine (PubChem CID 107897678) has the molecular formula C9H18ClNO and a molecular weight of 191.70 g/mol. Its IUPAC name is (E)-N-(2-chloro-3-methoxypropyl)-N-methylbut-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-(2-chloro-3-methoxypropyl)-N-methylbut-2-en-1-amine
PubChem CID107897678
Molecular FormulaC9H18ClNO
Molecular Weight191.70 g/mol
Exact Mass191.11
IUPAC Name(E)-N-(2-chloro-3-methoxypropyl)-N-methylbut-2-en-1-amine
SMILESC/C=C/CN(C)CC(Cl)COC
InChIInChI=1S/C9H18ClNO/c1-4-5-6-11(2)7-9(10)8-12-3/h4-5,9H,6-8H2,1-3H3/b5-4+
InChIKeyGCSAFMJQIWYICS-SNAWJCMRSA-N
XLogP1.75
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.70
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(E)-3-chloroprop-2-enyl]-3-methoxy-N-methylpropan-1-amine
CID 107901004
N'-(2-chloro-3-methoxypropyl)-N,N,N'-trimethylethane-1,2-diamine
CID 63387619
N-(2-chloro-3-methoxypropyl)-N,2-dimethylbutan-1-amine
CID 63387954
N-but-2-enyl-N-methylbut-2-en-1-amine
CID 91131221
N-(2-chloro-3-methoxypropyl)-N',N'-diethyl-N-methylethane-1,2-diamine
CID 107913644
2-chloro-3-methoxy-N-methyl-N-(2-propoxyethyl)propan-1-amine
CID 106457635
methyl 3-[but-2-enyl(methyl)amino]-2-methylpropanoate
CID 76886619
(E)-N-(2-chloro-3-methoxypropyl)but-2-en-1-amine
CID 107897694
2-chloro-3-methoxy-N-methyl-N-(2-propylsulfonylethyl)propan-1-amine
CID 106730931
N-(2-chloro-3-methoxypropyl)-N-methylmethanesulfonamide
CID 63400618
N-[(E)-but-2-enyl]-N,N',2-trimethylpropane-1,3-diamine
CID 107900740
2-chloro-3-methoxy-N-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine
CID 64801718

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-chloro-3-methoxypropyl)-N-methylbut-2-en-1-amine?
The IUPAC name of (E)-N-(2-chloro-3-methoxypropyl)-N-methylbut-2-en-1-amine (CID 107897678) is (E)-N-(2-chloro-3-methoxypropyl)-N-methylbut-2-en-1-amine.
What is the SMILES notation for (E)-N-(2-chloro-3-methoxypropyl)-N-methylbut-2-en-1-amine?
The canonical SMILES for (E)-N-(2-chloro-3-methoxypropyl)-N-methylbut-2-en-1-amine is C/C=C/CN(C)CC(Cl)COC.
What is the InChIKey of (E)-N-(2-chloro-3-methoxypropyl)-N-methylbut-2-en-1-amine?
The InChIKey is GCSAFMJQIWYICS-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H18ClNO/c1-4-5-6-11(2)7-9(10)8-12-3/h4-5,9H,6-8H2,1-3H3/b5-4+.
What are the key properties of (E)-N-(2-chloro-3-methoxypropyl)-N-methylbut-2-en-1-amine?
(E)-N-(2-chloro-3-methoxypropyl)-N-methylbut-2-en-1-amine has a molecular weight of 191.70 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-chloro-3-methoxypropyl)-N-methylbut-2-en-1-amine is sourced from PubChem (CID 107897678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).