N-[(E)-but-2-enyl]-4-(chloromethyl)oxan-4-amine

C10H18ClNO — CID 106299655

IUPACN-[(E)-but-2-enyl]-4-(chloromethyl)oxan-4-amine
SMILESC/C=C/CNC1(CCl)CCOCC1
InChIInChI=1S/C10H18ClNO/c1-2-3-6-12-10(9-11)4-7-13-8-5-10/h2-3,12H,4-9H2,1H3/b3-2+
InChIKeyLRBBEFPTUCRJRW-NSCUHMNNSA-N
MW203.71 g/mol
LogP1.94
Rot. Bonds4

About N-[(E)-but-2-enyl]-4-(chloromethyl)oxan-4-amine

N-[(E)-but-2-enyl]-4-(chloromethyl)oxan-4-amine (PubChem CID 106299655) has the molecular formula C10H18ClNO and a molecular weight of 203.71 g/mol. Its IUPAC name is N-[(E)-but-2-enyl]-4-(chloromethyl)oxan-4-amine.

Molecular Properties

Compound NameN-[(E)-but-2-enyl]-4-(chloromethyl)oxan-4-amine
PubChem CID106299655
Molecular FormulaC10H18ClNO
Molecular Weight203.71 g/mol
Exact Mass203.11
IUPAC NameN-[(E)-but-2-enyl]-4-(chloromethyl)oxan-4-amine
SMILESC/C=C/CNC1(CCl)CCOCC1
InChIInChI=1S/C10H18ClNO/c1-2-3-6-12-10(9-11)4-7-13-8-5-10/h2-3,12H,4-9H2,1H3/b3-2+
InChIKeyLRBBEFPTUCRJRW-NSCUHMNNSA-N
XLogP1.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.71
LogP ≤ 51.94
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-[(E)-4-chlorobut-2-enyl]oxan-4-amine
CID 81430412
N-(2,3-dichloroprop-2-enyl)-4-methyloxan-4-amine
CID 104866606
(E)-4-chloro-N-[1-(oxan-4-yl)ethyl]but-2-en-1-amine
CID 105808895
4-(chloromethyl)-N-(2-methylpropyl)oxan-4-amine
CID 106299645
N-butan-2-yl-4-(chloromethyl)oxan-4-amine
CID 106299659
4-(chloromethyl)-N-(3-ethoxypropyl)oxan-4-amine
CID 106299681
4-(chloromethyl)-N-prop-2-enyloxan-4-amine
CID 106299706
4-(chloromethyl)-N-propan-2-yloxan-4-amine
CID 106299709
4-(chloromethyl)-N-propyloxan-4-amine
CID 106299711
N-butyl-4-(chloromethyl)oxan-4-amine
CID 106299722
4-(chloromethyl)-N-(3-methylbut-2-enyl)oxan-4-amine
CID 106299733
4-(chloromethyl)-N-(3-methoxypropyl)oxan-4-amine
CID 106299769

Frequently Asked Questions

What is the IUPAC name of N-[(E)-but-2-enyl]-4-(chloromethyl)oxan-4-amine?
The IUPAC name of N-[(E)-but-2-enyl]-4-(chloromethyl)oxan-4-amine (CID 106299655) is N-[(E)-but-2-enyl]-4-(chloromethyl)oxan-4-amine.
What is the SMILES notation for N-[(E)-but-2-enyl]-4-(chloromethyl)oxan-4-amine?
The canonical SMILES for N-[(E)-but-2-enyl]-4-(chloromethyl)oxan-4-amine is C/C=C/CNC1(CCl)CCOCC1.
What is the InChIKey of N-[(E)-but-2-enyl]-4-(chloromethyl)oxan-4-amine?
The InChIKey is LRBBEFPTUCRJRW-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H18ClNO/c1-2-3-6-12-10(9-11)4-7-13-8-5-10/h2-3,12H,4-9H2,1H3/b3-2+.
What are the key properties of N-[(E)-but-2-enyl]-4-(chloromethyl)oxan-4-amine?
N-[(E)-but-2-enyl]-4-(chloromethyl)oxan-4-amine has a molecular weight of 203.71 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-2-enyl]-4-(chloromethyl)oxan-4-amine is sourced from PubChem (CID 106299655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).