(E)-3-chloro-N-(oxan-4-ylmethyl)prop-2-en-1-amine

C9H16ClNO — CID 107899946

IUPAC(E)-3-chloro-N-(oxan-4-ylmethyl)prop-2-en-1-amine
SMILESCl/C=C/CNCC1CCOCC1
InChIInChI=1S/C9H16ClNO/c10-4-1-5-11-8-9-2-6-12-7-3-9/h1,4,9,11H,2-3,5-8H2/b4-1+
InChIKeyGZGLRJORCGQTIQ-DAFODLJHSA-N
MW189.69 g/mol
LogP1.76
Rot. Bonds4

About (E)-3-chloro-N-(oxan-4-ylmethyl)prop-2-en-1-amine

(E)-3-chloro-N-(oxan-4-ylmethyl)prop-2-en-1-amine (PubChem CID 107899946) has the molecular formula C9H16ClNO and a molecular weight of 189.69 g/mol. Its IUPAC name is (E)-3-chloro-N-(oxan-4-ylmethyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-chloro-N-(oxan-4-ylmethyl)prop-2-en-1-amine
PubChem CID107899946
Molecular FormulaC9H16ClNO
Molecular Weight189.69 g/mol
Exact Mass189.09
IUPAC Name(E)-3-chloro-N-(oxan-4-ylmethyl)prop-2-en-1-amine
SMILESCl/C=C/CNCC1CCOCC1
InChIInChI=1S/C9H16ClNO/c10-4-1-5-11-8-9-2-6-12-7-3-9/h1,4,9,11H,2-3,5-8H2/b4-1+
InChIKeyGZGLRJORCGQTIQ-DAFODLJHSA-N
XLogP1.76
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 ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(E)-4-(oxan-4-ylmethylamino)but-2-enyl]carbamate
CID 107253288
N'-(oxan-4-ylmethyl)methanediamine
CID 115225805
2-methyl-4-(oxan-4-ylmethylamino)but-2-enoic acid
CID 103250902
oxan-4-ylmethylhydrazine
CID 53415127
N-methyl-1-(oxan-4-yl)methanamine
CID 22225668
N-(oxolan-3-ylmethyl)-3-phenylprop-2-en-1-amine
CID 76940224
3-methyl-N-(oxan-4-ylmethyl)butan-1-amine
CID 62385670
N-[(3-methylcyclopentyl)methyl]-1-(oxan-4-yl)methanamine
CID 107412308
5-(oxan-4-ylmethylamino)pentan-1-ol
CID 63711155
1-(oxan-4-ylmethyl)-3-prop-2-enylurea
CID 108912891
N-[[1-(chloromethyl)cyclopentyl]methyl]-1-(oxan-4-yl)methanamine
CID 115363368
5-bromo-N-(oxan-4-ylmethyl)pentan-1-amine
CID 107320411

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-N-(oxan-4-ylmethyl)prop-2-en-1-amine?
The IUPAC name of (E)-3-chloro-N-(oxan-4-ylmethyl)prop-2-en-1-amine (CID 107899946) is (E)-3-chloro-N-(oxan-4-ylmethyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-chloro-N-(oxan-4-ylmethyl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-chloro-N-(oxan-4-ylmethyl)prop-2-en-1-amine is Cl/C=C/CNCC1CCOCC1.
What is the InChIKey of (E)-3-chloro-N-(oxan-4-ylmethyl)prop-2-en-1-amine?
The InChIKey is GZGLRJORCGQTIQ-DAFODLJHSA-N. The full InChI is InChI=1S/C9H16ClNO/c10-4-1-5-11-8-9-2-6-12-7-3-9/h1,4,9,11H,2-3,5-8H2/b4-1+.
What are the key properties of (E)-3-chloro-N-(oxan-4-ylmethyl)prop-2-en-1-amine?
(E)-3-chloro-N-(oxan-4-ylmethyl)prop-2-en-1-amine has a molecular weight of 189.69 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-N-(oxan-4-ylmethyl)prop-2-en-1-amine is sourced from PubChem (CID 107899946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).