4-(chloromethyl)-N-prop-2-enyloxan-4-amine

C9H16ClNO — CID 106299706

IUPAC4-(chloromethyl)-N-prop-2-enyloxan-4-amine
SMILESC=CCNC1(CCl)CCOCC1
InChIInChI=1S/C9H16ClNO/c1-2-5-11-9(8-10)3-6-12-7-4-9/h2,11H,1,3-8H2
InChIKeyKAEGSDSZIGYJRK-UHFFFAOYSA-N
MW189.69 g/mol
LogP1.55
Rot. Bonds4

About 4-(chloromethyl)-N-prop-2-enyloxan-4-amine

4-(chloromethyl)-N-prop-2-enyloxan-4-amine (PubChem CID 106299706) has the molecular formula C9H16ClNO and a molecular weight of 189.69 g/mol. Its IUPAC name is 4-(chloromethyl)-N-prop-2-enyloxan-4-amine.

Molecular Properties

Compound Name4-(chloromethyl)-N-prop-2-enyloxan-4-amine
PubChem CID106299706
Molecular FormulaC9H16ClNO
Molecular Weight189.69 g/mol
Exact Mass189.09
IUPAC Name4-(chloromethyl)-N-prop-2-enyloxan-4-amine
SMILESC=CCNC1(CCl)CCOCC1
InChIInChI=1S/C9H16ClNO/c1-2-5-11-9(8-10)3-6-12-7-4-9/h2,11H,1,3-8H2
InChIKeyKAEGSDSZIGYJRK-UHFFFAOYSA-N
XLogP1.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.69
LogP ≤ 51.55
H-Bond Donors ≤ 51
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

N-(2,3-dichloroprop-2-enyl)-4-methyloxan-4-amine
CID 104866606
N-[(E)-but-2-enyl]-4-(chloromethyl)oxan-4-amine
CID 106299655
4-(chloromethyl)-N-propyloxan-4-amine
CID 106299711
4-(chloromethyl)-N-(3-methylbut-2-enyl)oxan-4-amine
CID 106299733
4-(chloromethyl)-N-ethyloxan-4-amine
CID 106299783
4-(chloromethyl)-N-[(E)-3-chloroprop-2-enyl]oxan-4-amine
CID 106299833
N-(3-chloro-2-methylprop-2-enyl)-4-methyloxan-4-amine
CID 106438110
4-(chloromethyl)-N-(3-chloro-2-methylprop-2-enyl)oxan-4-amine
CID 106440142
(E)-3-chloro-N-(oxan-4-ylmethyl)prop-2-en-1-amine
CID 107899946
N-[(E)-3-chloroprop-2-enyl]-4-methyloxan-4-amine
CID 107900348
N-[(E)-4-chlorobut-2-enyl]-4-methyloxan-4-amine
CID 116231274
N-(2-chloroprop-2-enyl)-4-methyloxan-4-amine
CID 116231601

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-prop-2-enyloxan-4-amine?
The IUPAC name of 4-(chloromethyl)-N-prop-2-enyloxan-4-amine (CID 106299706) is 4-(chloromethyl)-N-prop-2-enyloxan-4-amine.
What is the SMILES notation for 4-(chloromethyl)-N-prop-2-enyloxan-4-amine?
The canonical SMILES for 4-(chloromethyl)-N-prop-2-enyloxan-4-amine is C=CCNC1(CCl)CCOCC1.
What is the InChIKey of 4-(chloromethyl)-N-prop-2-enyloxan-4-amine?
The InChIKey is KAEGSDSZIGYJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO/c1-2-5-11-9(8-10)3-6-12-7-4-9/h2,11H,1,3-8H2.
What are the key properties of 4-(chloromethyl)-N-prop-2-enyloxan-4-amine?
4-(chloromethyl)-N-prop-2-enyloxan-4-amine has a molecular weight of 189.69 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-prop-2-enyloxan-4-amine is sourced from PubChem (CID 106299706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).